REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ckd_1_C DATA FIRST_RESID 283 DATA SEQUENCE HSLADAVTAW FPENKQSDVS QIWHAFEHEE HANTFSAFLD RLSDTVSXXX DATA SEQUENCE TSGFREQVAA WLEKLSASAE LRQQSFAVAA DATESCEDRV ALTWNNLRKT DATA SEQUENCE LLVHQASEGL FDNDTGALLS LGREXFRLEI LEDIARDKVR TLHFVDEIEV DATA SEQUENCE YLAFQTXLAE KLQLSTXXXX XXXXGVSGVT ANDLRTAEAX VRSREENEFT DATA SEQUENCE DWFSLWGPWH AVLKRTEADR WAQAEEQKYE XLENEYSQRV ADRLKASGLS DATA SEQUENCE GDADAEREAG AQVXRETEQQ IYRQLTDEVL ALR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 283 H HA 0.000 nan 4.556 nan 0.000 0.296 283 H C 0.000 175.371 175.328 0.072 0.000 0.993 283 H CA 0.000 56.079 56.048 0.052 0.000 1.023 283 H CB 0.000 29.784 29.762 0.036 0.000 1.292 284 S N 2.730 118.412 115.700 -0.030 0.000 2.753 284 S HA 0.283 4.754 4.470 0.002 0.000 0.302 284 S C 1.084 175.735 174.600 0.086 0.000 1.104 284 S CA -0.545 57.711 58.200 0.094 0.000 0.968 284 S CB 1.019 64.291 63.200 0.120 0.000 1.278 284 S HN 0.401 nan 8.310 nan 0.000 0.549 285 L N 1.381 122.710 121.223 0.176 0.000 1.989 285 L HA 0.083 4.424 4.340 0.002 0.000 0.211 285 L C 2.701 179.671 176.870 0.167 0.000 1.071 285 L CA 2.621 57.596 54.840 0.226 0.000 0.749 285 L CB -1.720 40.561 42.059 0.371 0.000 0.890 285 L HN 0.896 nan 8.230 nan 0.000 0.431 286 A N -0.682 122.247 122.820 0.183 0.000 1.892 286 A HA -0.278 4.043 4.320 0.002 0.000 0.218 286 A C 2.030 179.615 177.584 0.002 0.000 1.188 286 A CA 2.098 54.212 52.037 0.129 0.000 0.631 286 A CB -1.043 18.052 19.000 0.159 0.000 0.822 286 A HN 0.646 nan 8.150 nan 0.000 0.447 287 D N 0.023 120.378 120.400 -0.075 0.000 2.106 287 D HA -0.186 4.456 4.640 0.002 0.000 0.191 287 D C 2.284 178.520 176.300 -0.107 0.000 0.997 287 D CA 1.778 55.665 54.000 -0.189 0.000 0.834 287 D CB -0.354 40.135 40.800 -0.518 0.000 0.956 287 D HN 0.470 nan 8.370 nan 0.000 0.448 288 A N 0.957 123.751 122.820 -0.044 0.000 1.908 288 A HA -0.141 4.180 4.320 0.002 0.000 0.218 288 A C 2.597 180.294 177.584 0.188 0.000 1.181 288 A CA 1.294 53.402 52.037 0.118 0.000 0.627 288 A CB -0.739 18.365 19.000 0.174 0.000 0.818 288 A HN 0.148 nan 8.150 nan 0.000 0.445 289 V N -1.222 118.719 119.914 0.045 0.000 2.379 289 V HA -0.170 3.951 4.120 0.002 0.000 0.245 289 V C 2.684 178.896 176.094 0.197 0.000 1.044 289 V CA 2.339 64.611 62.300 -0.046 0.000 1.036 289 V CB -0.966 30.415 31.823 -0.737 0.000 0.664 289 V HN 0.602 nan 8.190 nan 0.000 0.453 290 T N -0.015 114.580 114.554 0.068 0.000 2.867 290 T HA -0.101 4.250 4.350 0.002 0.000 0.268 290 T C 1.859 176.678 174.700 0.197 0.000 1.057 290 T CA 1.367 63.520 62.100 0.088 0.000 1.136 290 T CB -0.248 68.612 68.868 -0.013 0.000 0.874 290 T HN 0.533 nan 8.240 nan 0.000 0.466 291 A N -0.467 122.411 122.820 0.097 0.000 2.178 291 A HA -0.036 4.286 4.320 0.002 0.000 0.218 291 A C 1.559 179.045 177.584 -0.163 0.000 1.157 291 A CA 0.797 52.793 52.037 -0.068 0.000 0.689 291 A CB -0.832 18.053 19.000 -0.191 0.000 0.787 291 A HN 0.754 nan 8.150 nan 0.000 0.465 292 W N -1.966 119.400 121.300 0.110 0.000 3.256 292 W HA 0.388 5.049 4.660 0.002 0.000 0.269 292 W C -0.176 176.277 176.519 -0.111 0.000 1.310 292 W CA -0.428 56.905 57.345 -0.020 0.000 1.673 292 W CB -0.068 29.328 29.460 -0.107 0.000 1.115 292 W HN 0.116 nan 8.180 nan 0.000 0.686 293 F N 0.541 120.564 119.950 0.122 0.000 2.541 293 F HA 0.475 5.003 4.527 0.002 0.000 0.331 293 F C -1.798 174.034 175.800 0.053 0.000 1.057 293 F CA -3.059 55.001 58.000 0.101 0.000 0.975 293 F CB 0.203 39.260 39.000 0.096 0.000 1.246 293 F HN -0.463 nan 8.300 nan 0.000 0.484 294 P HA 0.028 nan 4.420 nan 0.000 0.269 294 P C 0.728 178.105 177.300 0.128 0.000 1.209 294 P CA -0.026 63.153 63.100 0.132 0.000 0.776 294 P CB 0.657 32.428 31.700 0.119 0.000 0.876 295 E N 3.072 123.317 120.200 0.076 0.000 2.169 295 E HA -0.312 4.040 4.350 0.002 0.000 0.202 295 E C 1.011 177.643 176.600 0.054 0.000 1.016 295 E CA 1.877 58.309 56.400 0.054 0.000 0.817 295 E CB -0.272 29.447 29.700 0.031 0.000 0.736 295 E HN 0.524 nan 8.360 nan 0.000 0.462 296 N N -0.165 118.571 118.700 0.060 0.000 2.457 296 N HA -0.091 4.651 4.740 0.002 0.000 0.180 296 N C 1.181 176.721 175.510 0.050 0.000 1.050 296 N CA 0.445 53.524 53.050 0.048 0.000 0.906 296 N CB 0.005 38.520 38.487 0.046 0.000 0.968 296 N HN 0.094 nan 8.380 nan 0.000 0.445 297 K N 0.741 121.188 120.400 0.079 0.000 2.353 297 K HA 0.132 4.453 4.320 0.002 0.000 0.195 297 K C 1.702 178.300 176.600 -0.004 0.000 1.031 297 K CA -0.052 56.272 56.287 0.063 0.000 1.079 297 K CB 0.273 32.862 32.500 0.148 0.000 0.857 297 K HN 0.312 nan 8.250 nan 0.000 0.535 298 Q N 0.667 120.480 119.800 0.022 0.000 2.133 298 Q HA -0.189 4.153 4.340 0.002 0.000 0.208 298 Q C 2.059 178.032 176.000 -0.045 0.000 0.991 298 Q CA 1.696 57.492 55.803 -0.013 0.000 0.867 298 Q CB -0.225 28.523 28.738 0.016 0.000 0.911 298 Q HN 0.141 nan 8.270 nan 0.000 0.417 299 S N 0.240 115.920 115.700 -0.032 0.000 2.368 299 S HA -0.136 4.335 4.470 0.002 0.000 0.224 299 S C 1.393 175.963 174.600 -0.049 0.000 1.029 299 S CA 1.112 59.288 58.200 -0.041 0.000 0.988 299 S CB -0.084 63.098 63.200 -0.030 0.000 0.838 299 S HN 0.310 nan 8.310 nan 0.000 0.462 300 D N 0.740 121.111 120.400 -0.048 0.000 2.097 300 D HA -0.065 4.576 4.640 0.002 0.000 0.195 300 D C 2.104 178.366 176.300 -0.063 0.000 0.989 300 D CA 1.104 55.075 54.000 -0.048 0.000 0.827 300 D CB -0.557 40.223 40.800 -0.034 0.000 0.966 300 D HN 0.262 nan 8.370 nan 0.000 0.456 301 V N 1.101 120.940 119.914 -0.125 0.000 2.343 301 V HA -0.199 3.922 4.120 0.002 0.000 0.247 301 V C 2.535 178.637 176.094 0.013 0.000 1.051 301 V CA 1.562 63.778 62.300 -0.140 0.000 1.036 301 V CB -0.484 30.997 31.823 -0.569 0.000 0.654 301 V HN 0.120 nan 8.190 nan 0.000 0.451 302 S N -0.707 114.974 115.700 -0.033 0.000 2.382 302 S HA -0.280 4.191 4.470 0.002 0.000 0.228 302 S C 1.961 176.571 174.600 0.017 0.000 1.027 302 S CA 1.806 60.011 58.200 0.007 0.000 0.991 302 S CB -0.317 62.858 63.200 -0.042 0.000 0.823 302 S HN 0.734 nan 8.310 nan 0.000 0.469 303 Q N 0.983 120.765 119.800 -0.030 0.000 2.020 303 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 303 Q C 2.130 178.086 176.000 -0.074 0.000 0.982 303 Q CA 1.461 57.236 55.803 -0.048 0.000 0.838 303 Q CB -0.315 28.388 28.738 -0.059 0.000 0.899 303 Q HN 0.503 nan 8.270 nan 0.000 0.423 304 I N -0.411 120.102 120.570 -0.096 0.000 2.099 304 I HA -0.287 3.885 4.170 0.002 0.000 0.239 304 I C 1.822 177.569 176.117 -0.616 0.000 1.066 304 I CA 1.589 62.732 61.300 -0.263 0.000 1.324 304 I CB -0.399 37.516 38.000 -0.142 0.000 1.037 304 I HN 0.367 nan 8.210 nan 0.000 0.401 305 W N -0.111 120.956 121.300 -0.388 0.000 2.800 305 W HA -0.072 4.589 4.660 0.002 0.000 0.249 305 W C 2.478 178.839 176.519 -0.263 0.000 1.294 305 W CA 0.694 57.817 57.345 -0.369 0.000 1.402 305 W CB -0.535 28.945 29.460 0.033 0.000 1.126 305 W HN 0.256 nan 8.180 nan 0.000 0.652 306 H N -0.113 118.878 119.070 -0.132 0.000 2.389 306 H HA -0.108 4.449 4.556 0.002 0.000 0.299 306 H C 2.034 177.251 175.328 -0.185 0.000 1.081 306 H CA 1.509 57.499 56.048 -0.097 0.000 1.345 306 H CB 0.125 29.832 29.762 -0.092 0.000 1.393 306 H HN 0.114 nan 8.280 nan 0.000 0.520 307 A N 0.467 123.026 122.820 -0.436 0.000 2.067 307 A HA -0.102 4.219 4.320 0.002 0.000 0.219 307 A C 1.423 178.844 177.584 -0.272 0.000 1.158 307 A CA 0.760 52.537 52.037 -0.433 0.000 0.661 307 A CB -0.662 18.068 19.000 -0.450 0.000 0.801 307 A HN 0.357 nan 8.150 nan 0.000 0.452 308 F N -0.363 119.537 119.950 -0.083 0.000 2.765 308 F HA 0.206 4.734 4.527 0.002 0.000 0.302 308 F C 1.735 177.608 175.800 0.120 0.000 1.111 308 F CA -0.069 57.921 58.000 -0.017 0.000 1.359 308 F CB -0.776 38.201 39.000 -0.038 0.000 1.097 308 F HN 0.283 nan 8.300 nan 0.000 0.577 309 E N -0.207 120.097 120.200 0.174 0.000 2.219 309 E HA -0.227 4.124 4.350 0.002 0.000 0.198 309 E C 1.298 178.132 176.600 0.391 0.000 0.998 309 E CA 1.367 57.913 56.400 0.242 0.000 0.818 309 E CB -0.097 29.657 29.700 0.090 0.000 0.741 309 E HN 0.334 nan 8.360 nan 0.000 0.477 310 H N -0.159 118.966 119.070 0.092 0.000 2.586 310 H HA 0.235 4.792 4.556 0.002 0.000 0.273 310 H C -0.219 175.163 175.328 0.091 0.000 0.997 310 H CA -0.098 55.993 56.048 0.072 0.000 1.177 310 H CB 0.136 29.913 29.762 0.025 0.000 1.471 310 H HN 0.153 nan 8.280 nan 0.000 0.538 311 E N 1.343 121.698 120.200 0.258 0.000 2.436 311 E HA -0.055 4.296 4.350 0.002 0.000 0.262 311 E C 0.249 176.969 176.600 0.199 0.000 1.063 311 E CA 0.130 56.645 56.400 0.191 0.000 0.944 311 E CB 0.945 30.741 29.700 0.159 0.000 0.950 311 E HN 0.318 nan 8.360 nan 0.000 0.444 312 E N 1.673 121.929 120.200 0.094 0.000 2.415 312 E HA -0.133 4.218 4.350 0.002 0.000 0.263 312 E C -0.377 176.283 176.600 0.100 0.000 0.995 312 E CA 0.382 56.739 56.400 -0.072 0.000 0.915 312 E CB 0.125 29.675 29.700 -0.250 0.000 0.951 312 E HN 0.565 nan 8.360 nan 0.000 0.449 313 H N 0.317 119.480 119.070 0.155 0.000 3.270 313 H HA -0.212 4.346 4.556 0.002 0.000 0.215 313 H C 1.021 176.346 175.328 -0.005 0.000 1.133 313 H CA 0.656 56.768 56.048 0.107 0.000 1.150 313 H CB -1.833 28.016 29.762 0.144 0.000 1.166 313 H HN 0.567 nan 8.280 nan 0.000 0.315 314 A N 1.080 123.982 122.820 0.136 0.000 1.892 314 A HA -0.251 4.071 4.320 0.002 0.000 0.218 314 A C 2.363 179.978 177.584 0.051 0.000 1.188 314 A CA 2.019 54.081 52.037 0.041 0.000 0.631 314 A CB -0.457 18.693 19.000 0.250 0.000 0.822 314 A HN 0.605 nan 8.150 nan 0.000 0.447 315 N N -1.122 117.639 118.700 0.101 0.000 2.171 315 N HA -0.106 4.635 4.740 0.002 0.000 0.184 315 N C 1.719 177.297 175.510 0.112 0.000 1.021 315 N CA 1.725 54.843 53.050 0.113 0.000 0.854 315 N CB -0.229 38.318 38.487 0.100 0.000 0.994 315 N HN 0.488 nan 8.380 nan 0.000 0.426 316 T N 0.937 115.563 114.554 0.121 0.000 2.720 316 T HA -0.152 4.200 4.350 0.002 0.000 0.268 316 T C 1.576 176.364 174.700 0.146 0.000 1.037 316 T CA 0.934 63.113 62.100 0.132 0.000 1.144 316 T CB -0.405 68.552 68.868 0.149 0.000 0.864 316 T HN 0.196 nan 8.240 nan 0.000 0.444 317 F N 1.440 121.343 119.950 -0.079 0.000 2.134 317 F HA -0.072 4.456 4.527 0.002 0.000 0.299 317 F C 2.731 178.565 175.800 0.057 0.000 1.097 317 F CA 1.203 59.136 58.000 -0.112 0.000 1.264 317 F CB -0.688 37.924 39.000 -0.647 0.000 1.001 317 F HN 0.036 nan 8.300 nan 0.000 0.479 318 S N 0.004 115.771 115.700 0.111 0.000 2.369 318 S HA -0.291 4.180 4.470 0.002 0.000 0.225 318 S C 2.317 176.961 174.600 0.073 0.000 1.043 318 S CA 1.599 59.861 58.200 0.104 0.000 1.074 318 S CB -0.948 62.351 63.200 0.165 0.000 0.962 318 S HN 0.534 nan 8.310 nan 0.000 0.433 319 A N 0.295 123.167 122.820 0.086 0.000 1.940 319 A HA -0.100 4.221 4.320 0.002 0.000 0.219 319 A C 1.959 179.567 177.584 0.040 0.000 1.176 319 A CA 1.836 53.910 52.037 0.062 0.000 0.631 319 A CB -0.986 18.055 19.000 0.070 0.000 0.814 319 A HN 0.663 nan 8.150 nan 0.000 0.446 320 F N 0.752 120.650 119.950 -0.086 0.000 2.126 320 F HA -0.166 4.362 4.527 0.002 0.000 0.299 320 F C 1.812 177.527 175.800 -0.142 0.000 1.096 320 F CA 1.890 59.818 58.000 -0.119 0.000 1.255 320 F CB -0.261 38.643 39.000 -0.159 0.000 0.997 320 F HN 0.152 nan 8.300 nan 0.000 0.479 321 L N -0.059 121.014 121.223 -0.249 0.000 2.141 321 L HA -0.193 4.149 4.340 0.002 0.000 0.209 321 L C 2.102 178.966 176.870 -0.012 0.000 1.094 321 L CA 1.182 55.890 54.840 -0.221 0.000 0.763 321 L CB -0.934 41.097 42.059 -0.046 0.000 0.908 321 L HN 0.078 nan 8.230 nan 0.000 0.437 322 D N -0.043 120.352 120.400 -0.008 0.000 2.123 322 D HA -0.148 4.493 4.640 0.002 0.000 0.196 322 D C 2.391 178.656 176.300 -0.058 0.000 0.992 322 D CA 0.902 54.908 54.000 0.011 0.000 0.833 322 D CB -0.125 40.677 40.800 0.003 0.000 0.954 322 D HN 0.084 nan 8.370 nan 0.000 0.455 323 R N 0.148 120.563 120.500 -0.141 0.000 2.092 323 R HA -0.053 4.288 4.340 0.002 0.000 0.231 323 R C 2.237 178.439 176.300 -0.164 0.000 1.119 323 R CA 0.244 56.254 56.100 -0.150 0.000 0.970 323 R CB -0.880 29.317 30.300 -0.172 0.000 0.864 323 R HN 0.232 nan 8.270 nan 0.000 0.440 324 L N 0.997 122.063 121.223 -0.261 0.000 2.093 324 L HA -0.107 4.234 4.340 0.002 0.000 0.208 324 L C 2.171 179.151 176.870 0.183 0.000 1.085 324 L CA 1.813 56.555 54.840 -0.163 0.000 0.755 324 L CB -0.439 41.328 42.059 -0.486 0.000 0.904 324 L HN 0.183 nan 8.230 nan 0.000 0.435 325 S N -2.680 113.130 115.700 0.185 0.000 2.470 325 S HA -0.038 4.434 4.470 0.002 0.000 0.225 325 S C 1.233 175.758 174.600 -0.125 0.000 1.006 325 S CA 0.329 58.446 58.200 -0.139 0.000 0.934 325 S CB -0.463 62.351 63.200 -0.643 0.000 0.778 325 S HN 0.343 nan 8.310 nan 0.000 0.517 326 D N 2.837 123.190 120.400 -0.079 0.000 2.488 326 D HA 0.128 4.769 4.640 0.002 0.000 0.260 326 D C -0.351 175.917 176.300 -0.052 0.000 1.273 326 D CA 0.619 54.576 54.000 -0.072 0.000 0.912 326 D CB -0.473 40.289 40.800 -0.064 0.000 0.982 326 D HN 0.569 nan 8.370 nan 0.000 0.492 327 T N -2.261 112.268 114.554 -0.042 0.000 3.795 327 T HA 0.188 4.539 4.350 0.002 0.000 0.215 327 T C 0.407 175.086 174.700 -0.035 0.000 0.588 327 T CA -0.502 61.574 62.100 -0.040 0.000 1.174 327 T CB -0.215 68.634 68.868 -0.032 0.000 1.136 327 T HN -0.137 nan 8.240 nan 0.000 0.538 328 V N 0.260 120.148 119.914 -0.045 0.000 4.478 328 V HA 0.475 4.596 4.120 0.002 0.000 0.161 328 V C 1.082 177.145 176.094 -0.052 0.000 1.207 328 V CA 0.534 62.815 62.300 -0.031 0.000 1.271 328 V CB 0.351 32.233 31.823 0.100 0.000 1.593 328 V HN 0.796 nan 8.190 nan 0.000 0.573 334 S N 2.335 118.102 115.700 0.110 0.000 2.399 334 S HA -0.009 4.463 4.470 0.002 0.000 0.231 334 S C 2.276 176.948 174.600 0.120 0.000 1.022 334 S CA 1.543 59.804 58.200 0.102 0.000 0.983 334 S CB -0.357 62.880 63.200 0.062 0.000 0.803 334 S HN 0.903 nan 8.310 nan 0.000 0.480 335 G N 0.888 109.766 108.800 0.130 0.000 2.440 335 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 335 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 335 G C 1.198 176.207 174.900 0.181 0.000 1.154 335 G CA 0.837 46.018 45.100 0.134 0.000 0.767 335 G HN 0.502 nan 8.290 nan 0.000 0.552 336 F N 1.526 121.527 119.950 0.085 0.000 2.039 336 F HA 0.031 4.559 4.527 0.002 0.000 0.294 336 F C 2.902 178.796 175.800 0.156 0.000 1.130 336 F CA 1.670 59.739 58.000 0.115 0.000 1.189 336 F CB -0.438 38.626 39.000 0.106 0.000 0.983 336 F HN -0.017 nan 8.300 nan 0.000 0.471 337 R N 0.377 120.962 120.500 0.142 0.000 2.162 337 R HA -0.297 4.044 4.340 0.002 0.000 0.245 337 R C 2.110 178.411 176.300 0.001 0.000 1.129 337 R CA 2.519 58.702 56.100 0.138 0.000 0.940 337 R CB -0.953 29.427 30.300 0.133 0.000 0.875 337 R HN 0.451 nan 8.270 nan 0.000 0.437 338 E N 0.014 120.213 120.200 -0.001 0.000 2.130 338 E HA -0.229 4.122 4.350 0.002 0.000 0.196 338 E C 2.295 178.873 176.600 -0.036 0.000 0.998 338 E CA 1.333 57.713 56.400 -0.033 0.000 0.806 338 E CB 0.020 29.731 29.700 0.019 0.000 0.738 338 E HN 0.389 nan 8.360 nan 0.000 0.459 339 Q N 0.147 119.930 119.800 -0.028 0.000 2.016 339 Q HA -0.127 4.215 4.340 0.002 0.000 0.200 339 Q C 2.547 178.559 176.000 0.020 0.000 0.978 339 Q CA 1.270 57.085 55.803 0.019 0.000 0.833 339 Q CB -0.467 28.300 28.738 0.049 0.000 0.895 339 Q HN 0.244 nan 8.270 nan 0.000 0.427 340 V N 1.826 121.632 119.914 -0.181 0.000 2.324 340 V HA -0.306 3.816 4.120 0.002 0.000 0.250 340 V C 2.489 178.546 176.094 -0.063 0.000 1.060 340 V CA 1.970 64.156 62.300 -0.190 0.000 1.042 340 V CB -1.202 30.124 31.823 -0.828 0.000 0.650 340 V HN 0.381 nan 8.190 nan 0.000 0.450 341 A N -0.084 122.614 122.820 -0.203 0.000 1.902 341 A HA -0.101 4.221 4.320 0.002 0.000 0.217 341 A C 2.438 179.983 177.584 -0.065 0.000 1.181 341 A CA 2.095 53.886 52.037 -0.410 0.000 0.623 341 A CB -0.791 17.647 19.000 -0.936 0.000 0.818 341 A HN 0.592 nan 8.150 nan 0.000 0.443 342 A N -1.474 121.370 122.820 0.040 0.000 1.933 342 A HA -0.157 4.165 4.320 0.002 0.000 0.218 342 A C 1.959 179.697 177.584 0.255 0.000 1.175 342 A CA 1.629 53.758 52.037 0.154 0.000 0.628 342 A CB -0.910 18.175 19.000 0.141 0.000 0.814 342 A HN 0.896 nan 8.150 nan 0.000 0.444 343 W N 0.888 122.246 121.300 0.097 0.000 2.335 343 W HA -0.185 4.477 4.660 0.002 0.000 0.311 343 W C 1.636 178.299 176.519 0.239 0.000 1.213 343 W CA 1.957 59.399 57.345 0.163 0.000 1.274 343 W CB -0.540 29.036 29.460 0.193 0.000 1.148 343 W HN 0.249 nan 8.180 nan 0.000 0.498 344 L N 0.449 121.683 121.223 0.018 0.000 2.131 344 L HA -0.195 4.146 4.340 0.002 0.000 0.210 344 L C 2.371 179.469 176.870 0.380 0.000 1.092 344 L CA 1.768 56.650 54.840 0.070 0.000 0.759 344 L CB -0.894 41.251 42.059 0.144 0.000 0.903 344 L HN 0.029 nan 8.230 nan 0.000 0.435 345 E N 0.208 120.624 120.200 0.361 0.000 2.072 345 E HA -0.188 4.164 4.350 0.002 0.000 0.191 345 E C 2.163 178.860 176.600 0.160 0.000 0.985 345 E CA 0.928 57.521 56.400 0.322 0.000 0.801 345 E CB 0.088 29.967 29.700 0.298 0.000 0.750 345 E HN 0.415 nan 8.360 nan 0.000 0.452 346 K N 0.261 120.728 120.400 0.112 0.000 2.103 346 K HA -0.179 4.142 4.320 0.002 0.000 0.207 346 K C 2.014 178.575 176.600 -0.065 0.000 1.048 346 K CA 0.946 57.263 56.287 0.050 0.000 0.930 346 K CB -0.139 32.426 32.500 0.107 0.000 0.716 346 K HN 0.047 nan 8.250 nan 0.000 0.444 347 L N 1.455 122.599 121.223 -0.130 0.000 2.027 347 L HA -0.165 4.177 4.340 0.002 0.000 0.206 347 L C 2.675 179.305 176.870 -0.400 0.000 1.074 347 L CA 1.860 56.538 54.840 -0.269 0.000 0.745 347 L CB -0.975 40.948 42.059 -0.227 0.000 0.898 347 L HN 0.232 nan 8.230 nan 0.000 0.433 348 S N -0.651 114.911 115.700 -0.230 0.000 2.382 348 S HA -0.158 4.314 4.470 0.002 0.000 0.228 348 S C 2.092 176.576 174.600 -0.192 0.000 1.027 348 S CA 0.865 58.863 58.200 -0.338 0.000 0.991 348 S CB -0.722 62.454 63.200 -0.040 0.000 0.823 348 S HN 0.313 nan 8.310 nan 0.000 0.469 349 A N 0.628 123.384 122.820 -0.106 0.000 2.066 349 A HA 0.300 4.621 4.320 0.002 0.000 0.218 349 A C 1.455 178.967 177.584 -0.121 0.000 1.157 349 A CA 0.966 52.959 52.037 -0.073 0.000 0.670 349 A CB -0.325 18.668 19.000 -0.011 0.000 0.804 349 A HN 0.553 nan 8.150 nan 0.000 0.453 350 S N -1.323 114.253 115.700 -0.206 0.000 2.774 350 S HA 0.548 5.020 4.470 0.002 0.000 0.297 350 S C 0.797 175.181 174.600 -0.359 0.000 1.143 350 S CA 0.005 58.073 58.200 -0.219 0.000 1.090 350 S CB 1.019 64.124 63.200 -0.157 0.000 1.019 350 S HN 0.699 nan 8.310 nan 0.000 0.482 351 A N 3.990 126.609 122.820 -0.336 0.000 1.978 351 A HA -0.081 4.240 4.320 0.002 0.000 0.220 351 A C 2.047 179.408 177.584 -0.371 0.000 1.170 351 A CA 1.438 53.231 52.037 -0.406 0.000 0.636 351 A CB -0.455 18.371 19.000 -0.289 0.000 0.810 351 A HN 0.818 nan 8.150 nan 0.000 0.448 352 E N -0.719 119.320 120.200 -0.269 0.000 2.047 352 E HA -0.159 4.192 4.350 0.002 0.000 0.191 352 E C 2.015 178.414 176.600 -0.334 0.000 0.987 352 E CA 1.368 57.630 56.400 -0.230 0.000 0.799 352 E CB -0.287 29.356 29.700 -0.095 0.000 0.752 352 E HN 0.531 nan 8.360 nan 0.000 0.449 353 L N 1.373 122.292 121.223 -0.507 0.000 2.131 353 L HA -0.134 4.208 4.340 0.002 0.000 0.210 353 L C 2.444 179.056 176.870 -0.430 0.000 1.092 353 L CA 1.611 56.099 54.840 -0.587 0.000 0.759 353 L CB -0.353 41.189 42.059 -0.862 0.000 0.903 353 L HN -0.050 nan 8.230 nan 0.000 0.435 354 R N -0.557 119.618 120.500 -0.542 0.000 2.070 354 R HA -0.250 4.091 4.340 0.002 0.000 0.233 354 R C 2.365 178.183 176.300 -0.804 0.000 1.137 354 R CA 1.864 57.504 56.100 -0.766 0.000 0.945 354 R CB -0.278 29.407 30.300 -1.025 0.000 0.845 354 R HN 0.719 nan 8.270 nan 0.000 0.430 355 Q N 0.081 119.532 119.800 -0.581 0.000 2.135 355 Q HA -0.225 4.117 4.340 0.002 0.000 0.204 355 Q C 1.908 177.798 176.000 -0.184 0.000 0.981 355 Q CA 1.936 57.520 55.803 -0.365 0.000 0.856 355 Q CB -0.340 28.265 28.738 -0.223 0.000 0.902 355 Q HN 0.432 nan 8.270 nan 0.000 0.425 356 Q N 0.299 119.992 119.800 -0.178 0.000 2.079 356 Q HA -0.071 4.270 4.340 0.002 0.000 0.200 356 Q C 2.302 178.291 176.000 -0.018 0.000 0.974 356 Q CA 1.601 57.355 55.803 -0.081 0.000 0.840 356 Q CB 0.007 28.697 28.738 -0.079 0.000 0.898 356 Q HN 0.479 nan 8.270 nan 0.000 0.430 357 S N 0.148 115.836 115.700 -0.020 0.000 2.368 357 S HA -0.116 4.356 4.470 0.002 0.000 0.225 357 S C 1.560 176.306 174.600 0.243 0.000 1.030 357 S CA 1.047 59.330 58.200 0.138 0.000 0.999 357 S CB -0.333 62.946 63.200 0.131 0.000 0.844 357 S HN 0.346 nan 8.310 nan 0.000 0.459 358 F N 1.522 121.350 119.950 -0.204 0.000 2.134 358 F HA -0.185 4.344 4.527 0.002 0.000 0.299 358 F C 2.716 178.433 175.800 -0.138 0.000 1.097 358 F CA 0.529 58.462 58.000 -0.112 0.000 1.264 358 F CB -0.327 38.630 39.000 -0.071 0.000 1.001 358 F HN 0.240 nan 8.300 nan 0.000 0.479 359 A N -0.058 122.769 122.820 0.013 0.000 1.898 359 A HA -0.113 4.209 4.320 0.002 0.000 0.216 359 A C 2.244 179.742 177.584 -0.144 0.000 1.181 359 A CA 1.436 53.333 52.037 -0.235 0.000 0.620 359 A CB -1.106 17.842 19.000 -0.088 0.000 0.819 359 A HN 0.166 nan 8.150 nan 0.000 0.442 360 V N -0.086 119.814 119.914 -0.023 0.000 2.332 360 V HA -0.284 3.838 4.120 0.002 0.000 0.248 360 V C 3.045 179.126 176.094 -0.021 0.000 1.055 360 V CA 2.073 64.369 62.300 -0.006 0.000 1.038 360 V CB -1.132 30.713 31.823 0.036 0.000 0.651 360 V HN 0.617 nan 8.190 nan 0.000 0.450 361 A N -0.337 122.488 122.820 0.009 0.000 1.930 361 A HA -0.021 4.301 4.320 0.002 0.000 0.217 361 A C 2.371 179.946 177.584 -0.014 0.000 1.175 361 A CA 1.808 53.828 52.037 -0.028 0.000 0.627 361 A CB -0.640 18.388 19.000 0.048 0.000 0.815 361 A HN 0.567 nan 8.150 nan 0.000 0.443 362 A N -0.150 122.627 122.820 -0.072 0.000 1.969 362 A HA -0.121 4.200 4.320 0.002 0.000 0.218 362 A C 1.651 179.205 177.584 -0.050 0.000 1.169 362 A CA 1.783 53.773 52.037 -0.078 0.000 0.635 362 A CB -0.556 18.274 19.000 -0.284 0.000 0.810 362 A HN 0.509 nan 8.150 nan 0.000 0.445 363 D N 0.031 120.389 120.400 -0.071 0.000 2.269 363 D HA 0.224 4.865 4.640 0.002 0.000 0.208 363 D C 1.045 177.346 176.300 0.002 0.000 0.963 363 D CA 0.733 54.716 54.000 -0.028 0.000 0.864 363 D CB -0.191 40.590 40.800 -0.032 0.000 0.936 363 D HN 0.461 nan 8.370 nan 0.000 0.505 364 A N 1.261 124.084 122.820 0.005 0.000 2.572 364 A HA 0.037 4.358 4.320 0.002 0.000 0.256 364 A C 0.753 178.355 177.584 0.031 0.000 1.041 364 A CA 0.459 52.509 52.037 0.022 0.000 0.790 364 A CB -0.477 18.542 19.000 0.031 0.000 0.947 364 A HN 0.202 nan 8.150 nan 0.000 0.518 365 T N 2.347 116.919 114.554 0.029 0.000 2.831 365 T HA 0.025 4.376 4.350 0.002 0.000 0.291 365 T C 0.245 174.967 174.700 0.037 0.000 0.981 365 T CA 0.198 62.317 62.100 0.032 0.000 1.174 365 T CB -0.081 68.804 68.868 0.029 0.000 0.929 365 T HN 0.648 nan 8.240 nan 0.000 0.532 366 E N 4.155 124.379 120.200 0.041 0.000 1.932 366 E HA 0.190 4.542 4.350 0.002 0.000 0.275 366 E C 0.202 176.825 176.600 0.038 0.000 1.159 366 E CA -0.406 56.020 56.400 0.044 0.000 0.905 366 E CB 0.369 30.098 29.700 0.048 0.000 1.059 366 E HN 0.801 nan 8.360 nan 0.000 0.400 367 S N 1.714 117.436 115.700 0.036 0.000 2.650 367 S HA 0.048 4.519 4.470 0.002 0.000 0.182 367 S C 0.993 175.612 174.600 0.031 0.000 0.832 367 S CA -0.090 58.129 58.200 0.031 0.000 0.860 367 S CB 0.422 63.639 63.200 0.027 0.000 0.818 367 S HN 0.650 nan 8.310 nan 0.000 0.600 368 C N 0.005 119.324 119.300 0.032 0.000 3.774 368 C HA 0.398 4.860 4.460 0.002 0.000 0.575 368 C C 0.252 175.264 174.990 0.036 0.000 1.308 368 C CA -0.358 58.679 59.018 0.032 0.000 2.576 368 C CB -0.000 27.755 27.740 0.026 0.000 3.741 368 C HN 0.425 nan 8.230 nan 0.000 0.502 369 E N 1.585 121.806 120.200 0.036 0.000 2.254 369 E HA 0.184 4.535 4.350 0.002 0.000 0.261 369 E C -0.301 176.327 176.600 0.047 0.000 1.051 369 E CA -0.078 56.347 56.400 0.042 0.000 0.902 369 E CB 0.516 30.239 29.700 0.040 0.000 1.168 369 E HN 0.325 nan 8.360 nan 0.000 0.423 370 D N 0.692 121.126 120.400 0.057 0.000 2.363 370 D HA -0.050 4.592 4.640 0.002 0.000 0.226 370 D C -0.114 176.232 176.300 0.076 0.000 1.020 370 D CA 0.159 54.201 54.000 0.070 0.000 0.892 370 D CB 0.018 40.870 40.800 0.086 0.000 0.900 370 D HN 0.428 nan 8.370 nan 0.000 0.531 371 R N -0.598 119.937 120.500 0.059 0.000 3.127 371 R HA -0.147 4.194 4.340 0.002 0.000 0.247 371 R C 0.657 177.010 176.300 0.090 0.000 0.896 371 R CA -0.135 55.993 56.100 0.047 0.000 0.624 371 R CB -2.686 27.630 30.300 0.027 0.000 1.154 371 R HN 0.021 nan 8.270 nan 0.000 0.474 372 V N 0.186 120.170 119.914 0.116 0.000 2.490 372 V HA -0.290 3.831 4.120 0.002 0.000 0.250 372 V C 2.759 178.997 176.094 0.241 0.000 1.061 372 V CA 2.303 64.736 62.300 0.221 0.000 1.064 372 V CB -0.511 31.390 31.823 0.129 0.000 0.670 372 V HN 0.797 nan 8.190 nan 0.000 0.461 373 A N -0.462 122.382 122.820 0.039 0.000 1.897 373 A HA -0.052 4.269 4.320 0.002 0.000 0.215 373 A C 2.255 179.780 177.584 -0.098 0.000 1.181 373 A CA 1.302 53.237 52.037 -0.170 0.000 0.620 373 A CB -0.445 18.081 19.000 -0.789 0.000 0.821 373 A HN 0.417 nan 8.150 nan 0.000 0.443 374 L N -0.189 120.994 121.223 -0.067 0.000 2.042 374 L HA -0.164 4.178 4.340 0.002 0.000 0.210 374 L C 2.442 179.334 176.870 0.038 0.000 1.076 374 L CA 2.417 57.241 54.840 -0.027 0.000 0.749 374 L CB -0.811 41.240 42.059 -0.013 0.000 0.893 374 L HN 0.391 nan 8.230 nan 0.000 0.432 375 T N -1.140 113.470 114.554 0.093 0.000 2.812 375 T HA -0.248 4.104 4.350 0.002 0.000 0.264 375 T C 1.416 176.175 174.700 0.099 0.000 1.042 375 T CA 1.402 63.531 62.100 0.049 0.000 1.140 375 T CB -0.389 68.484 68.868 0.007 0.000 0.870 375 T HN 0.569 nan 8.240 nan 0.000 0.445 376 W N 2.241 123.579 121.300 0.063 0.000 2.335 376 W HA -0.236 4.425 4.660 0.002 0.000 0.311 376 W C 1.831 178.359 176.519 0.015 0.000 1.213 376 W CA 0.814 58.222 57.345 0.105 0.000 1.274 376 W CB -0.166 29.443 29.460 0.248 0.000 1.148 376 W HN 0.225 nan 8.180 nan 0.000 0.498 377 N N 0.799 119.483 118.700 -0.028 0.000 2.120 377 N HA -0.198 4.543 4.740 0.002 0.000 0.188 377 N C 1.182 176.647 175.510 -0.075 0.000 1.024 377 N CA 1.620 54.593 53.050 -0.129 0.000 0.852 377 N CB -1.121 37.348 38.487 -0.030 0.000 1.003 377 N HN 0.193 nan 8.380 nan 0.000 0.424 378 N N 0.656 119.347 118.700 -0.015 0.000 2.120 378 N HA -0.074 4.667 4.740 0.002 0.000 0.188 378 N C 1.536 177.043 175.510 -0.005 0.000 1.024 378 N CA 0.439 53.494 53.050 0.008 0.000 0.852 378 N CB -0.370 38.126 38.487 0.015 0.000 1.003 378 N HN 0.107 nan 8.380 nan 0.000 0.424 379 L N 1.673 122.882 121.223 -0.023 0.000 2.083 379 L HA -0.075 4.266 4.340 0.002 0.000 0.209 379 L C 2.220 179.041 176.870 -0.081 0.000 1.083 379 L CA 1.391 56.251 54.840 0.033 0.000 0.752 379 L CB -0.778 41.359 42.059 0.129 0.000 0.899 379 L HN 0.178 nan 8.230 nan 0.000 0.433 380 R N -0.460 119.852 120.500 -0.313 0.000 2.075 380 R HA -0.174 4.167 4.340 0.002 0.000 0.232 380 R C 2.166 178.442 176.300 -0.039 0.000 1.126 380 R CA 1.079 57.008 56.100 -0.285 0.000 0.963 380 R CB -0.348 29.694 30.300 -0.430 0.000 0.858 380 R HN 0.350 nan 8.270 nan 0.000 0.435 381 K N 0.649 121.059 120.400 0.016 0.000 2.103 381 K HA -0.120 4.202 4.320 0.002 0.000 0.207 381 K C 1.812 178.410 176.600 -0.003 0.000 1.048 381 K CA 1.768 58.091 56.287 0.061 0.000 0.930 381 K CB 0.003 32.573 32.500 0.116 0.000 0.716 381 K HN 0.012 nan 8.250 nan 0.000 0.444 382 T N 1.704 116.275 114.554 0.028 0.000 2.746 382 T HA -0.141 4.210 4.350 0.002 0.000 0.267 382 T C 1.608 176.370 174.700 0.103 0.000 1.039 382 T CA 1.218 63.348 62.100 0.050 0.000 1.142 382 T CB -0.189 68.724 68.868 0.074 0.000 0.866 382 T HN 0.183 nan 8.240 nan 0.000 0.444 383 L N 0.839 122.151 121.223 0.150 0.000 2.083 383 L HA 0.042 4.383 4.340 0.002 0.000 0.209 383 L C 2.012 179.001 176.870 0.199 0.000 1.083 383 L CA 1.643 56.615 54.840 0.220 0.000 0.752 383 L CB -0.648 41.569 42.059 0.264 0.000 0.899 383 L HN 0.246 nan 8.230 nan 0.000 0.433 384 L N -2.162 119.131 121.223 0.118 0.000 2.131 384 L HA -0.093 4.248 4.340 0.002 0.000 0.206 384 L C 2.371 179.231 176.870 -0.016 0.000 1.087 384 L CA 0.420 55.318 54.840 0.097 0.000 0.767 384 L CB -0.490 41.568 42.059 -0.002 0.000 0.917 384 L HN 0.036 nan 8.230 nan 0.000 0.441 385 V N -0.477 119.377 119.914 -0.101 0.000 2.407 385 V HA -0.327 3.795 4.120 0.002 0.000 0.248 385 V C 2.464 178.542 176.094 -0.026 0.000 1.055 385 V CA 2.136 64.351 62.300 -0.140 0.000 1.049 385 V CB -0.615 31.108 31.823 -0.166 0.000 0.662 385 V HN 0.529 nan 8.190 nan 0.000 0.455 386 H N 0.012 119.062 119.070 -0.033 0.000 2.363 386 H HA -0.104 4.454 4.556 0.002 0.000 0.301 386 H C 2.343 177.677 175.328 0.011 0.000 1.074 386 H CA 1.925 57.962 56.048 -0.018 0.000 1.354 386 H CB 0.029 29.790 29.762 -0.001 0.000 1.397 386 H HN 0.454 nan 8.280 nan 0.000 0.516 387 Q N -0.169 119.662 119.800 0.051 0.000 2.084 387 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 387 Q C 2.543 178.574 176.000 0.051 0.000 0.978 387 Q CA 1.209 57.024 55.803 0.020 0.000 0.844 387 Q CB -0.151 28.684 28.738 0.161 0.000 0.898 387 Q HN 0.603 nan 8.270 nan 0.000 0.426 388 A N 0.556 123.481 122.820 0.176 0.000 1.908 388 A HA -0.206 4.115 4.320 0.002 0.000 0.218 388 A C 2.256 179.819 177.584 -0.035 0.000 1.181 388 A CA 1.869 53.998 52.037 0.153 0.000 0.627 388 A CB -0.584 18.424 19.000 0.014 0.000 0.818 388 A HN 0.260 nan 8.150 nan 0.000 0.445 389 S N -0.153 115.472 115.700 -0.125 0.000 2.423 389 S HA -0.075 4.396 4.470 0.002 0.000 0.231 389 S C 1.501 175.986 174.600 -0.192 0.000 1.014 389 S CA 1.084 59.181 58.200 -0.172 0.000 0.965 389 S CB -0.187 62.904 63.200 -0.181 0.000 0.785 389 S HN 0.597 nan 8.310 nan 0.000 0.495 390 E N 0.262 120.315 120.200 -0.245 0.000 2.502 390 E HA 0.145 4.497 4.350 0.002 0.000 0.194 390 E C 1.431 177.952 176.600 -0.132 0.000 1.062 390 E CA 0.554 56.829 56.400 -0.208 0.000 0.867 390 E CB -0.187 29.361 29.700 -0.255 0.000 0.888 390 E HN 0.554 nan 8.360 nan 0.000 0.510 391 G N 0.929 109.669 108.800 -0.100 0.000 2.176 391 G HA2 -0.274 3.687 3.960 0.002 0.000 0.232 391 G HA3 -0.274 3.687 3.960 0.002 0.000 0.232 391 G C 0.897 175.756 174.900 -0.070 0.000 0.986 391 G CA 0.296 45.358 45.100 -0.063 0.000 0.643 391 G HN 0.262 nan 8.290 nan 0.000 0.522 392 L N -0.570 120.571 121.223 -0.136 0.000 2.261 392 L HA 0.253 4.594 4.340 0.002 0.000 0.216 392 L C 2.061 178.706 176.870 -0.374 0.000 1.114 392 L CA 1.779 56.447 54.840 -0.286 0.000 0.777 392 L CB -0.526 41.276 42.059 -0.428 0.000 0.910 392 L HN 0.408 nan 8.230 nan 0.000 0.440 393 F N -1.877 118.088 119.950 0.024 0.000 2.653 393 F HA 0.097 4.625 4.527 0.002 0.000 0.304 393 F C 1.666 177.511 175.800 0.075 0.000 1.092 393 F CA -0.371 57.671 58.000 0.070 0.000 1.279 393 F CB -0.039 39.024 39.000 0.106 0.000 1.044 393 F HN -0.024 nan 8.300 nan 0.000 0.564 394 D N 0.402 120.892 120.400 0.150 0.000 2.221 394 D HA -0.144 4.498 4.640 0.002 0.000 0.204 394 D C 1.090 177.463 176.300 0.121 0.000 0.982 394 D CA 1.327 55.390 54.000 0.105 0.000 0.857 394 D CB -0.104 40.718 40.800 0.035 0.000 0.934 394 D HN 0.189 nan 8.370 nan 0.000 0.475 395 N N -0.030 118.744 118.700 0.124 0.000 2.238 395 N HA 0.066 4.807 4.740 0.002 0.000 0.235 395 N C -0.762 174.838 175.510 0.149 0.000 1.209 395 N CA -0.051 53.066 53.050 0.112 0.000 0.879 395 N CB 1.052 39.580 38.487 0.068 0.000 1.136 395 N HN -0.003 nan 8.380 nan 0.000 0.517 396 D N -0.378 120.157 120.400 0.226 0.000 2.879 396 D HA 0.137 4.778 4.640 0.002 0.000 0.351 396 D C 0.376 176.875 176.300 0.332 0.000 1.239 396 D CA 0.056 54.219 54.000 0.271 0.000 0.771 396 D CB 0.763 41.737 40.800 0.290 0.000 1.176 396 D HN -0.047 nan 8.370 nan 0.000 0.496 397 T N -0.434 114.289 114.554 0.283 0.000 2.759 397 T HA -0.134 4.217 4.350 0.002 0.000 0.269 397 T C 2.031 176.821 174.700 0.150 0.000 1.042 397 T CA 1.528 63.792 62.100 0.273 0.000 1.140 397 T CB 0.077 69.122 68.868 0.296 0.000 0.864 397 T HN 0.402 nan 8.240 nan 0.000 0.455 398 G N 1.208 110.080 108.800 0.121 0.000 2.446 398 G HA2 -0.094 3.868 3.960 0.002 0.000 0.217 398 G HA3 -0.094 3.868 3.960 0.002 0.000 0.217 398 G C 1.845 176.795 174.900 0.083 0.000 1.168 398 G CA 0.934 46.072 45.100 0.064 0.000 0.771 398 G HN 0.590 nan 8.290 nan 0.000 0.551 399 A N 0.197 123.115 122.820 0.165 0.000 1.902 399 A HA 0.076 4.397 4.320 0.002 0.000 0.217 399 A C 2.364 180.056 177.584 0.180 0.000 1.181 399 A CA 1.646 53.809 52.037 0.209 0.000 0.623 399 A CB -0.444 18.755 19.000 0.332 0.000 0.818 399 A HN 0.393 nan 8.150 nan 0.000 0.443 400 L N -0.353 120.954 121.223 0.141 0.000 2.083 400 L HA -0.102 4.240 4.340 0.002 0.000 0.209 400 L C 2.293 179.276 176.870 0.189 0.000 1.083 400 L CA 1.560 56.409 54.840 0.015 0.000 0.752 400 L CB -0.497 41.526 42.059 -0.060 0.000 0.899 400 L HN 0.403 nan 8.230 nan 0.000 0.433 401 L N -1.481 119.741 121.223 -0.001 0.000 2.083 401 L HA -0.216 4.125 4.340 0.002 0.000 0.209 401 L C 2.697 179.496 176.870 -0.119 0.000 1.083 401 L CA 1.547 56.238 54.840 -0.249 0.000 0.752 401 L CB -0.637 41.198 42.059 -0.374 0.000 0.899 401 L HN 0.373 nan 8.230 nan 0.000 0.433 402 S N -0.196 115.470 115.700 -0.056 0.000 2.371 402 S HA -0.093 4.378 4.470 0.002 0.000 0.224 402 S C 2.012 176.602 174.600 -0.017 0.000 1.029 402 S CA 0.830 58.989 58.200 -0.068 0.000 0.978 402 S CB -0.163 63.025 63.200 -0.020 0.000 0.833 402 S HN 0.299 nan 8.310 nan 0.000 0.466 403 L N 1.073 122.347 121.223 0.086 0.000 2.046 403 L HA -0.005 4.337 4.340 0.002 0.000 0.208 403 L C 2.854 179.800 176.870 0.126 0.000 1.077 403 L CA 1.286 56.216 54.840 0.150 0.000 0.747 403 L CB -1.016 41.191 42.059 0.246 0.000 0.896 403 L HN 0.499 nan 8.230 nan 0.000 0.432 404 G N -0.448 108.425 108.800 0.121 0.000 2.421 404 G HA2 -0.250 3.712 3.960 0.002 0.000 0.216 404 G HA3 -0.250 3.712 3.960 0.002 0.000 0.216 404 G C 1.725 176.616 174.900 -0.014 0.000 1.171 404 G CA 0.532 45.553 45.100 -0.132 0.000 0.775 404 G HN 0.256 nan 8.290 nan 0.000 0.543 405 R N 0.489 120.857 120.500 -0.220 0.000 2.091 405 R HA -0.010 4.331 4.340 0.002 0.000 0.238 405 R C 1.672 177.807 176.300 -0.275 0.000 1.136 405 R CA 0.900 56.657 56.100 -0.572 0.000 0.959 405 R CB -0.227 29.651 30.300 -0.703 0.000 0.856 405 R HN 0.528 nan 8.270 nan 0.000 0.437 409 R N 1.322 121.672 120.500 -0.251 0.000 2.120 409 R HA 0.016 4.357 4.340 0.002 0.000 0.234 409 R C 1.757 177.922 176.300 -0.226 0.000 1.123 409 R CA 1.842 57.802 56.100 -0.233 0.000 0.975 409 R CB -0.428 29.794 30.300 -0.131 0.000 0.866 409 R HN 0.377 nan 8.270 nan 0.000 0.446 410 L N 0.602 121.732 121.223 -0.155 0.000 2.109 410 L HA -0.090 4.251 4.340 0.002 0.000 0.207 410 L C 2.209 179.064 176.870 -0.025 0.000 1.086 410 L CA 1.165 55.992 54.840 -0.020 0.000 0.760 410 L CB -0.324 41.771 42.059 0.061 0.000 0.910 410 L HN 0.194 nan 8.230 nan 0.000 0.437 411 E N 0.524 120.624 120.200 -0.166 0.000 2.085 411 E HA -0.235 4.116 4.350 0.002 0.000 0.194 411 E C 2.250 178.714 176.600 -0.227 0.000 0.994 411 E CA 1.312 57.609 56.400 -0.173 0.000 0.801 411 E CB -0.085 29.494 29.700 -0.202 0.000 0.743 411 E HN 0.438 nan 8.360 nan 0.000 0.453 412 I N 0.820 121.161 120.570 -0.381 0.000 2.179 412 I HA -0.295 3.877 4.170 0.002 0.000 0.242 412 I C 2.248 178.240 176.117 -0.210 0.000 1.088 412 I CA 1.031 62.127 61.300 -0.340 0.000 1.357 412 I CB -0.166 37.566 38.000 -0.447 0.000 1.051 412 I HN 0.123 nan 8.210 nan 0.000 0.409 413 L N 0.128 121.263 121.223 -0.146 0.000 2.131 413 L HA -0.188 4.154 4.340 0.002 0.000 0.210 413 L C 2.652 179.551 176.870 0.049 0.000 1.092 413 L CA 1.011 55.788 54.840 -0.106 0.000 0.759 413 L CB -0.625 41.412 42.059 -0.036 0.000 0.903 413 L HN 0.339 nan 8.230 nan 0.000 0.435 414 E N 0.555 120.817 120.200 0.102 0.000 2.072 414 E HA -0.277 4.074 4.350 0.002 0.000 0.191 414 E C 1.660 178.224 176.600 -0.059 0.000 0.985 414 E CA 1.540 57.926 56.400 -0.022 0.000 0.801 414 E CB -0.003 29.583 29.700 -0.190 0.000 0.750 414 E HN 0.384 nan 8.360 nan 0.000 0.452 415 D N 0.502 120.852 120.400 -0.084 0.000 2.117 415 D HA -0.135 4.507 4.640 0.002 0.000 0.197 415 D C 2.233 178.478 176.300 -0.090 0.000 0.987 415 D CA 0.956 54.908 54.000 -0.081 0.000 0.829 415 D CB -0.319 40.429 40.800 -0.087 0.000 0.961 415 D HN 0.253 nan 8.370 nan 0.000 0.460 416 I N 0.800 121.280 120.570 -0.150 0.000 2.163 416 I HA -0.281 3.890 4.170 0.002 0.000 0.243 416 I C 2.603 178.633 176.117 -0.145 0.000 1.085 416 I CA 1.276 62.449 61.300 -0.211 0.000 1.347 416 I CB -0.338 37.417 38.000 -0.410 0.000 1.044 416 I HN -0.004 nan 8.210 nan 0.000 0.408 417 A N 0.445 123.211 122.820 -0.090 0.000 1.940 417 A HA -0.265 4.057 4.320 0.002 0.000 0.219 417 A C 2.443 180.078 177.584 0.085 0.000 1.176 417 A CA 1.768 53.880 52.037 0.124 0.000 0.631 417 A CB -0.697 18.467 19.000 0.274 0.000 0.814 417 A HN 0.353 nan 8.150 nan 0.000 0.446 418 R N -0.402 120.113 120.500 0.024 0.000 2.096 418 R HA -0.187 4.155 4.340 0.002 0.000 0.235 418 R C 1.435 177.742 176.300 0.012 0.000 1.127 418 R CA 2.008 58.115 56.100 0.013 0.000 0.968 418 R CB -0.340 29.954 30.300 -0.010 0.000 0.861 418 R HN 0.593 nan 8.270 nan 0.000 0.440 419 D N -0.188 120.213 120.400 0.002 0.000 2.149 419 D HA -0.116 4.525 4.640 0.002 0.000 0.201 419 D C 1.816 178.128 176.300 0.020 0.000 0.972 419 D CA 0.781 54.782 54.000 0.002 0.000 0.835 419 D CB 0.139 40.932 40.800 -0.012 0.000 0.966 419 D HN -0.051 nan 8.370 nan 0.000 0.476 420 K N 0.780 121.214 120.400 0.057 0.000 2.026 420 K HA -0.103 4.218 4.320 0.002 0.000 0.208 420 K C 2.178 178.804 176.600 0.044 0.000 1.048 420 K CA 0.866 57.205 56.287 0.086 0.000 0.929 420 K CB -0.595 32.031 32.500 0.210 0.000 0.713 420 K HN 0.203 nan 8.250 nan 0.000 0.439 421 V N -0.147 119.796 119.914 0.050 0.000 2.453 421 V HA -0.269 3.853 4.120 0.002 0.000 0.252 421 V C 2.278 178.355 176.094 -0.028 0.000 1.068 421 V CA 1.659 63.971 62.300 0.021 0.000 1.070 421 V CB -0.814 31.031 31.823 0.036 0.000 0.664 421 V HN 0.197 nan 8.190 nan 0.000 0.461 422 R N 0.925 121.409 120.500 -0.027 0.000 2.094 422 R HA -0.146 4.195 4.340 0.002 0.000 0.239 422 R C 2.499 178.727 176.300 -0.121 0.000 1.137 422 R CA 2.208 58.274 56.100 -0.057 0.000 0.943 422 R CB -1.504 28.777 30.300 -0.031 0.000 0.850 422 R HN 0.586 nan 8.270 nan 0.000 0.433 423 T N 1.755 116.251 114.554 -0.096 0.000 2.701 423 T HA -0.183 4.168 4.350 0.002 0.000 0.265 423 T C 1.002 175.543 174.700 -0.264 0.000 1.032 423 T CA 1.269 63.291 62.100 -0.130 0.000 1.158 423 T CB -0.254 68.574 68.868 -0.067 0.000 0.854 423 T HN 0.077 nan 8.240 nan 0.000 0.463 424 L N 0.350 121.421 121.223 -0.252 0.000 2.352 424 L HA 0.442 4.783 4.340 0.002 0.000 0.269 424 L C 0.015 176.637 176.870 -0.414 0.000 1.034 424 L CA -1.031 53.647 54.840 -0.271 0.000 0.806 424 L CB 1.024 43.027 42.059 -0.093 0.000 1.244 424 L HN 0.205 nan 8.230 nan 0.000 0.447 425 H N 2.048 121.073 119.070 -0.074 0.000 2.489 425 H HA 0.348 4.905 4.556 0.002 0.000 0.343 425 H C -0.268 175.014 175.328 -0.076 0.000 1.086 425 H CA -0.812 55.111 56.048 -0.208 0.000 1.198 425 H CB 1.389 30.947 29.762 -0.340 0.000 1.490 425 H HN 0.603 nan 8.280 nan 0.000 0.504 426 F N -0.087 119.942 119.950 0.131 0.000 3.018 426 F HA -0.258 4.270 4.527 0.002 0.000 0.287 426 F C 0.188 176.012 175.800 0.040 0.000 0.813 426 F CA 0.176 58.217 58.000 0.069 0.000 1.209 426 F CB -1.197 37.837 39.000 0.056 0.000 1.321 426 F HN 0.320 nan 8.300 nan 0.000 0.477 427 V N -1.527 118.496 119.914 0.181 0.000 2.487 427 V HA 0.576 4.697 4.120 0.002 0.000 0.298 427 V C 0.098 176.246 176.094 0.091 0.000 1.028 427 V CA -0.846 61.522 62.300 0.112 0.000 0.860 427 V CB 1.859 33.724 31.823 0.069 0.000 0.991 427 V HN 0.110 nan 8.190 nan 0.000 0.427 428 D N 3.529 123.978 120.400 0.082 0.000 2.339 428 D HA 0.106 4.747 4.640 0.002 0.000 0.245 428 D C 0.824 177.170 176.300 0.076 0.000 1.115 428 D CA -0.062 53.982 54.000 0.073 0.000 0.917 428 D CB 2.068 42.906 40.800 0.063 0.000 1.192 428 D HN 0.861 nan 8.370 nan 0.000 0.428 429 E N 0.393 120.636 120.200 0.073 0.000 2.114 429 E HA -0.256 4.096 4.350 0.002 0.000 0.199 429 E C 1.852 178.525 176.600 0.123 0.000 1.008 429 E CA 0.968 57.420 56.400 0.087 0.000 0.810 429 E CB -0.012 29.722 29.700 0.057 0.000 0.739 429 E HN 0.443 nan 8.360 nan 0.000 0.456 430 I N 1.614 122.246 120.570 0.103 0.000 2.194 430 I HA -0.285 3.887 4.170 0.002 0.000 0.246 430 I C 1.788 178.006 176.117 0.169 0.000 1.093 430 I CA 1.765 63.150 61.300 0.142 0.000 1.355 430 I CB -0.136 37.917 38.000 0.088 0.000 1.046 430 I HN 0.152 nan 8.210 nan 0.000 0.413 431 E N -0.278 119.984 120.200 0.104 0.000 2.106 431 E HA -0.186 4.166 4.350 0.002 0.000 0.192 431 E C 2.329 178.974 176.600 0.075 0.000 0.984 431 E CA 1.761 58.200 56.400 0.065 0.000 0.806 431 E CB -0.384 29.336 29.700 0.033 0.000 0.750 431 E HN 0.601 nan 8.360 nan 0.000 0.458 432 V N -0.492 119.492 119.914 0.117 0.000 2.358 432 V HA -0.261 3.860 4.120 0.002 0.000 0.246 432 V C 2.206 178.465 176.094 0.274 0.000 1.047 432 V CA 1.505 63.883 62.300 0.129 0.000 1.035 432 V CB -0.920 31.005 31.823 0.170 0.000 0.658 432 V HN 0.177 nan 8.190 nan 0.000 0.452 433 Y N 1.427 121.835 120.300 0.180 0.000 2.069 433 Y HA -0.230 4.321 4.550 0.002 0.000 0.278 433 Y C 2.187 178.179 175.900 0.154 0.000 1.175 433 Y CA 2.345 60.563 58.100 0.196 0.000 1.134 433 Y CB -0.476 38.067 38.460 0.138 0.000 0.965 433 Y HN 0.272 nan 8.280 nan 0.000 0.498 434 L N -0.837 120.418 121.223 0.052 0.000 2.072 434 L HA -0.146 4.196 4.340 0.002 0.000 0.205 434 L C 2.788 179.590 176.870 -0.114 0.000 1.079 434 L CA 0.946 55.728 54.840 -0.095 0.000 0.752 434 L CB -1.067 40.960 42.059 -0.053 0.000 0.906 434 L HN 0.272 nan 8.230 nan 0.000 0.436 435 A N 0.358 123.124 122.820 -0.091 0.000 1.884 435 A HA -0.274 4.047 4.320 0.002 0.000 0.219 435 A C 2.078 179.556 177.584 -0.177 0.000 1.197 435 A CA 2.014 53.952 52.037 -0.165 0.000 0.637 435 A CB -1.013 17.846 19.000 -0.234 0.000 0.827 435 A HN 0.293 nan 8.150 nan 0.000 0.450 436 F N -0.322 119.566 119.950 -0.105 0.000 2.102 436 F HA -0.180 4.348 4.527 0.002 0.000 0.298 436 F C 2.745 178.445 175.800 -0.167 0.000 1.105 436 F CA 1.884 59.815 58.000 -0.115 0.000 1.239 436 F CB -0.601 38.347 39.000 -0.088 0.000 0.991 436 F HN 0.319 nan 8.300 nan 0.000 0.474 437 Q N -0.079 119.667 119.800 -0.090 0.000 2.050 437 Q HA -0.134 4.208 4.340 0.002 0.000 0.202 437 Q C 1.082 177.020 176.000 -0.103 0.000 0.980 437 Q CA 1.692 57.393 55.803 -0.171 0.000 0.840 437 Q CB -0.329 28.208 28.738 -0.334 0.000 0.898 437 Q HN 0.479 nan 8.270 nan 0.000 0.424 441 A N 0.826 123.627 122.820 -0.031 0.000 1.859 441 A HA -0.258 4.063 4.320 0.002 0.000 0.217 441 A C 1.930 179.499 177.584 -0.025 0.000 1.198 441 A CA 2.524 54.543 52.037 -0.030 0.000 0.629 441 A CB -0.246 18.738 19.000 -0.026 0.000 0.830 441 A HN 0.480 nan 8.150 nan 0.000 0.446 442 E N -0.047 120.140 120.200 -0.022 0.000 2.013 442 E HA -0.232 4.120 4.350 0.002 0.000 0.202 442 E C 2.000 178.585 176.600 -0.025 0.000 1.018 442 E CA 2.203 58.591 56.400 -0.021 0.000 0.834 442 E CB -0.240 29.448 29.700 -0.019 0.000 0.770 442 E HN 0.576 nan 8.360 nan 0.000 0.459 443 K N -0.518 119.868 120.400 -0.024 0.000 2.152 443 K HA -0.071 4.250 4.320 0.002 0.000 0.206 443 K C 1.831 178.410 176.600 -0.035 0.000 1.048 443 K CA 1.168 57.439 56.287 -0.026 0.000 0.933 443 K CB -0.064 32.424 32.500 -0.020 0.000 0.721 443 K HN 0.250 nan 8.250 nan 0.000 0.447 444 L N 0.533 121.732 121.223 -0.039 0.000 2.640 444 L HA 0.070 4.412 4.340 0.002 0.000 0.230 444 L C -0.325 176.507 176.870 -0.062 0.000 1.123 444 L CA -0.129 54.679 54.840 -0.053 0.000 0.900 444 L CB 0.344 42.369 42.059 -0.056 0.000 1.146 444 L HN 0.189 nan 8.230 nan 0.000 0.484 445 Q N 0.913 120.683 119.800 -0.050 0.000 2.456 445 Q HA -0.172 4.169 4.340 0.002 0.000 0.325 445 Q C -1.031 174.942 176.000 -0.045 0.000 1.453 445 Q CA 0.604 56.378 55.803 -0.048 0.000 0.848 445 Q CB -1.410 27.290 28.738 -0.064 0.000 1.123 445 Q HN 0.158 nan 8.270 nan 0.000 0.374 446 L N 0.306 121.510 121.223 -0.031 0.000 2.287 446 L HA 0.279 4.620 4.340 0.002 0.000 0.287 446 L C 0.795 177.670 176.870 0.007 0.000 1.022 446 L CA 0.088 54.916 54.840 -0.020 0.000 0.814 446 L CB 1.907 43.949 42.059 -0.029 0.000 1.217 446 L HN 0.105 nan 8.230 nan 0.000 0.420 447 S N 2.282 117.997 115.700 0.024 0.000 4.051 447 S HA 0.301 4.772 4.470 0.002 0.000 0.215 447 S C 0.303 174.954 174.600 0.084 0.000 1.289 447 S CA -0.080 58.151 58.200 0.053 0.000 0.907 447 S CB -0.891 62.346 63.200 0.063 0.000 1.603 447 S HN 0.811 nan 8.310 nan 0.000 0.453 458 V N 1.944 121.800 119.914 -0.095 0.000 2.588 458 V HA 0.669 4.790 4.120 0.002 0.000 0.304 458 V C 0.819 176.870 176.094 -0.071 0.000 1.042 458 V CA -0.670 61.584 62.300 -0.077 0.000 0.877 458 V CB 1.880 33.650 31.823 -0.088 0.000 0.996 458 V HN 1.071 nan 8.190 nan 0.000 0.425 459 S N 3.084 118.760 115.700 -0.041 0.000 2.568 459 S HA 0.449 4.921 4.470 0.002 0.000 0.282 459 S C 1.346 175.926 174.600 -0.034 0.000 1.338 459 S CA 0.441 58.623 58.200 -0.030 0.000 1.045 459 S CB 0.925 64.122 63.200 -0.006 0.000 0.873 459 S HN 2.308 nan 8.310 nan 0.000 0.516 460 G N 0.733 109.512 108.800 -0.034 0.000 2.245 460 G HA2 -0.257 3.704 3.960 0.002 0.000 0.264 460 G HA3 -0.257 3.704 3.960 0.002 0.000 0.264 460 G C 0.094 174.960 174.900 -0.057 0.000 0.985 460 G CA 0.120 45.198 45.100 -0.036 0.000 0.625 460 G HN 1.245 nan 8.290 nan 0.000 0.536 461 V N 2.841 122.693 119.914 -0.104 0.000 2.348 461 V HA 0.505 4.626 4.120 0.002 0.000 0.270 461 V C 0.888 176.890 176.094 -0.152 0.000 1.037 461 V CA 0.313 62.506 62.300 -0.177 0.000 0.872 461 V CB 1.061 32.662 31.823 -0.370 0.000 1.002 461 V HN 0.352 nan 8.190 nan 0.000 0.464 462 T N 3.935 118.433 114.554 -0.093 0.000 2.847 462 T HA 0.380 4.732 4.350 0.002 0.000 0.279 462 T C 1.503 176.168 174.700 -0.057 0.000 0.984 462 T CA 0.209 62.274 62.100 -0.059 0.000 0.988 462 T CB 1.599 70.452 68.868 -0.024 0.000 1.040 462 T HN 0.734 nan 8.240 nan 0.000 0.528 463 A N 1.148 123.944 122.820 -0.040 0.000 1.940 463 A HA -0.144 4.177 4.320 0.002 0.000 0.219 463 A C 2.131 179.712 177.584 -0.005 0.000 1.176 463 A CA 2.104 54.124 52.037 -0.027 0.000 0.631 463 A CB -0.961 18.026 19.000 -0.022 0.000 0.814 463 A HN 0.840 nan 8.150 nan 0.000 0.446 464 N N 0.002 118.703 118.700 0.002 0.000 2.216 464 N HA -0.126 4.615 4.740 0.002 0.000 0.183 464 N C 1.161 176.699 175.510 0.047 0.000 1.017 464 N CA 1.543 54.604 53.050 0.018 0.000 0.861 464 N CB -0.205 38.290 38.487 0.013 0.000 0.986 464 N HN 0.404 nan 8.380 nan 0.000 0.428 465 D N 0.228 120.666 120.400 0.062 0.000 2.144 465 D HA -0.127 4.514 4.640 0.002 0.000 0.199 465 D C 1.901 178.359 176.300 0.262 0.000 0.984 465 D CA 0.817 54.909 54.000 0.154 0.000 0.834 465 D CB -0.103 40.794 40.800 0.162 0.000 0.955 465 D HN 0.393 nan 8.370 nan 0.000 0.465 466 L N 0.583 121.901 121.223 0.159 0.000 2.027 466 L HA -0.093 4.248 4.340 0.002 0.000 0.206 466 L C 2.623 179.567 176.870 0.123 0.000 1.074 466 L CA 0.832 55.783 54.840 0.185 0.000 0.745 466 L CB -0.308 41.778 42.059 0.045 0.000 0.898 466 L HN -0.123 nan 8.230 nan 0.000 0.433 467 R N -0.236 120.303 120.500 0.065 0.000 2.081 467 R HA -0.090 4.251 4.340 0.002 0.000 0.235 467 R C 2.255 178.575 176.300 0.033 0.000 1.131 467 R CA 1.727 57.849 56.100 0.036 0.000 0.960 467 R CB -1.202 29.109 30.300 0.019 0.000 0.856 467 R HN 0.353 nan 8.270 nan 0.000 0.436 468 T N 1.284 115.864 114.554 0.044 0.000 2.777 468 T HA -0.058 4.294 4.350 0.002 0.000 0.266 468 T C 1.937 176.638 174.700 0.001 0.000 1.040 468 T CA 1.452 63.565 62.100 0.023 0.000 1.141 468 T CB -0.169 68.717 68.868 0.031 0.000 0.868 468 T HN 0.363 nan 8.240 nan 0.000 0.444 469 A N 1.373 124.203 122.820 0.016 0.000 1.873 469 A HA -0.099 4.223 4.320 0.002 0.000 0.215 469 A C 2.205 179.755 177.584 -0.057 0.000 1.186 469 A CA 1.743 53.733 52.037 -0.079 0.000 0.616 469 A CB -0.670 18.222 19.000 -0.181 0.000 0.823 469 A HN 0.570 nan 8.150 nan 0.000 0.442 470 E N 0.188 120.386 120.200 -0.004 0.000 2.114 470 E HA -0.132 4.220 4.350 0.002 0.000 0.199 470 E C 1.276 177.860 176.600 -0.027 0.000 1.008 470 E CA 0.739 57.129 56.400 -0.015 0.000 0.810 470 E CB -0.263 29.438 29.700 0.001 0.000 0.739 470 E HN 0.627 nan 8.360 nan 0.000 0.456 474 R N 0.791 121.275 120.500 -0.028 0.000 2.105 474 R HA -0.149 4.193 4.340 0.002 0.000 0.239 474 R C 2.400 178.696 176.300 -0.005 0.000 1.135 474 R CA 1.890 57.975 56.100 -0.023 0.000 0.967 474 R CB -0.313 29.969 30.300 -0.030 0.000 0.861 474 R HN 0.555 nan 8.270 nan 0.000 0.442 475 S N 0.431 116.131 115.700 0.001 0.000 2.362 475 S HA -0.068 4.403 4.470 0.002 0.000 0.221 475 S C 1.923 176.547 174.600 0.041 0.000 1.032 475 S CA 0.715 58.922 58.200 0.011 0.000 0.973 475 S CB 0.068 63.271 63.200 0.004 0.000 0.849 475 S HN 0.234 nan 8.310 nan 0.000 0.465 476 R N 0.774 121.314 120.500 0.067 0.000 2.083 476 R HA -0.121 4.220 4.340 0.002 0.000 0.237 476 R C 2.515 178.954 176.300 0.232 0.000 1.137 476 R CA 1.766 57.960 56.100 0.156 0.000 0.951 476 R CB -0.503 29.873 30.300 0.128 0.000 0.851 476 R HN 0.616 nan 8.270 nan 0.000 0.434 477 E N 0.774 121.110 120.200 0.227 0.000 2.058 477 E HA -0.243 4.108 4.350 0.002 0.000 0.194 477 E C 2.102 178.671 176.600 -0.052 0.000 0.997 477 E CA 1.313 57.732 56.400 0.031 0.000 0.801 477 E CB 0.030 29.711 29.700 -0.032 0.000 0.746 477 E HN 0.229 nan 8.360 nan 0.000 0.450 478 E N 0.788 120.974 120.200 -0.023 0.000 2.110 478 E HA -0.237 4.114 4.350 0.002 0.000 0.193 478 E C 1.517 178.111 176.600 -0.010 0.000 0.988 478 E CA 1.273 57.656 56.400 -0.028 0.000 0.804 478 E CB -0.309 29.377 29.700 -0.023 0.000 0.745 478 E HN 0.340 nan 8.360 nan 0.000 0.458 479 N N -0.497 118.207 118.700 0.008 0.000 2.356 479 N HA -0.024 4.718 4.740 0.002 0.000 0.178 479 N C 0.697 176.218 175.510 0.018 0.000 1.075 479 N CA 0.273 53.333 53.050 0.017 0.000 0.889 479 N CB 0.415 38.919 38.487 0.028 0.000 0.999 479 N HN 0.154 nan 8.380 nan 0.000 0.464 480 E N -1.069 119.132 120.200 0.001 0.000 2.606 480 E HA 0.024 4.376 4.350 0.002 0.000 0.224 480 E C 0.617 177.115 176.600 -0.171 0.000 0.930 480 E CA -0.320 56.081 56.400 0.003 0.000 1.125 480 E CB 0.123 29.916 29.700 0.155 0.000 1.123 480 E HN 0.148 nan 8.360 nan 0.000 0.522 481 F N 2.098 121.772 119.950 -0.461 0.000 2.113 481 F HA -0.161 4.367 4.527 0.002 0.000 0.297 481 F C 2.088 177.756 175.800 -0.220 0.000 1.103 481 F CA 1.756 59.324 58.000 -0.719 0.000 1.248 481 F CB -0.345 38.230 39.000 -0.709 0.000 0.999 481 F HN -0.163 nan 8.300 nan 0.000 0.475 482 T N 0.124 114.471 114.554 -0.346 0.000 2.788 482 T HA -0.173 4.178 4.350 0.002 0.000 0.268 482 T C 1.460 176.059 174.700 -0.168 0.000 1.044 482 T CA 1.630 63.547 62.100 -0.305 0.000 1.139 482 T CB -0.399 68.424 68.868 -0.074 0.000 0.867 482 T HN 0.246 nan 8.240 nan 0.000 0.454 483 D N -0.153 120.201 120.400 -0.076 0.000 2.117 483 D HA -0.060 4.582 4.640 0.002 0.000 0.198 483 D C 1.564 177.885 176.300 0.036 0.000 0.982 483 D CA 0.665 54.675 54.000 0.018 0.000 0.828 483 D CB -0.329 40.505 40.800 0.056 0.000 0.967 483 D HN 0.537 nan 8.370 nan 0.000 0.464 484 W N 0.420 121.578 121.300 -0.237 0.000 2.358 484 W HA -0.207 4.455 4.660 0.002 0.000 0.303 484 W C 2.038 178.410 176.519 -0.246 0.000 1.208 484 W CA 0.966 58.200 57.345 -0.185 0.000 1.274 484 W CB -0.537 28.808 29.460 -0.191 0.000 1.138 484 W HN -0.076 nan 8.180 nan 0.000 0.515 485 F N 0.973 120.665 119.950 -0.430 0.000 2.216 485 F HA -0.155 4.373 4.527 0.002 0.000 0.300 485 F C 2.407 178.071 175.800 -0.226 0.000 1.085 485 F CA 2.100 59.792 58.000 -0.513 0.000 1.326 485 F CB -0.712 37.780 39.000 -0.845 0.000 1.027 485 F HN -0.272 nan 8.300 nan 0.000 0.497 486 S N 0.318 115.996 115.700 -0.036 0.000 2.442 486 S HA -0.085 4.387 4.470 0.002 0.000 0.236 486 S C 1.786 176.508 174.600 0.202 0.000 1.007 486 S CA 1.149 59.459 58.200 0.184 0.000 0.965 486 S CB -0.304 63.023 63.200 0.211 0.000 0.773 486 S HN 0.388 nan 8.310 nan 0.000 0.504 487 L N -1.062 120.118 121.223 -0.070 0.000 2.693 487 L HA 0.253 4.594 4.340 0.002 0.000 0.235 487 L C 0.056 176.553 176.870 -0.622 0.000 1.127 487 L CA -0.382 54.322 54.840 -0.228 0.000 0.914 487 L CB 0.085 42.067 42.059 -0.127 0.000 1.193 487 L HN 0.337 nan 8.230 nan 0.000 0.502 488 W N 1.970 122.738 121.300 -0.886 0.000 2.368 488 W HA 0.233 4.894 4.660 0.002 0.000 0.316 488 W C 1.506 177.562 176.519 -0.772 0.000 1.375 488 W CA -0.165 56.630 57.345 -0.916 0.000 1.261 488 W CB 0.563 29.419 29.460 -1.005 0.000 1.298 488 W HN 0.074 nan 8.180 nan 0.000 0.539 489 G N 6.851 115.172 108.800 -0.799 0.000 2.783 489 G HA2 -0.347 3.614 3.960 0.002 0.000 0.225 489 G HA3 -0.347 3.614 3.960 0.002 0.000 0.225 489 G C -0.737 173.739 174.900 -0.707 0.000 1.191 489 G CA 1.670 46.354 45.100 -0.692 0.000 0.774 489 G HN 0.468 nan 8.290 nan 0.000 0.632 490 P HA -0.125 nan 4.420 nan 0.000 0.216 490 P C 1.583 178.628 177.300 -0.425 0.000 1.150 490 P CA 1.328 63.968 63.100 -0.767 0.000 0.837 490 P CB -0.235 30.741 31.700 -1.207 0.000 0.786 491 W N 0.049 120.953 121.300 -0.660 0.000 2.388 491 W HA -0.185 4.476 4.660 0.002 0.000 0.294 491 W C 1.801 178.190 176.519 -0.218 0.000 1.212 491 W CA 1.199 58.291 57.345 -0.423 0.000 1.271 491 W CB -0.686 28.328 29.460 -0.743 0.000 1.126 491 W HN 0.142 nan 8.180 nan 0.000 0.535 492 H N -0.072 118.734 119.070 -0.441 0.000 2.387 492 H HA -0.149 4.408 4.556 0.002 0.000 0.299 492 H C 2.450 177.373 175.328 -0.675 0.000 1.090 492 H CA 1.146 56.837 56.048 -0.595 0.000 1.332 492 H CB -0.155 29.331 29.762 -0.461 0.000 1.386 492 H HN 0.196 nan 8.280 nan 0.000 0.516 493 A N 0.657 123.260 122.820 -0.361 0.000 1.930 493 A HA -0.098 4.223 4.320 0.002 0.000 0.217 493 A C 2.616 180.002 177.584 -0.331 0.000 1.175 493 A CA 1.138 52.967 52.037 -0.346 0.000 0.627 493 A CB -0.633 18.214 19.000 -0.255 0.000 0.815 493 A HN 0.187 nan 8.150 nan 0.000 0.443 494 V N 0.184 119.932 119.914 -0.277 0.000 2.358 494 V HA -0.234 3.888 4.120 0.002 0.000 0.246 494 V C 2.544 178.423 176.094 -0.357 0.000 1.047 494 V CA 1.841 64.013 62.300 -0.213 0.000 1.035 494 V CB -0.713 31.087 31.823 -0.038 0.000 0.658 494 V HN 0.565 nan 8.190 nan 0.000 0.452 495 L N -0.556 120.316 121.223 -0.584 0.000 2.046 495 L HA -0.195 4.147 4.340 0.002 0.000 0.208 495 L C 2.575 179.160 176.870 -0.476 0.000 1.077 495 L CA 1.688 56.200 54.840 -0.548 0.000 0.747 495 L CB -0.645 41.067 42.059 -0.580 0.000 0.896 495 L HN 0.267 nan 8.230 nan 0.000 0.432 496 K N -0.013 119.949 120.400 -0.730 0.000 2.063 496 K HA -0.179 4.142 4.320 0.002 0.000 0.208 496 K C 2.260 178.637 176.600 -0.372 0.000 1.048 496 K CA 1.472 57.322 56.287 -0.727 0.000 0.928 496 K CB -0.093 31.903 32.500 -0.841 0.000 0.713 496 K HN 0.316 nan 8.250 nan 0.000 0.442 497 R N -0.156 120.169 120.500 -0.292 0.000 2.062 497 R HA -0.039 4.303 4.340 0.002 0.000 0.226 497 R C 2.355 178.580 176.300 -0.125 0.000 1.125 497 R CA 1.712 57.706 56.100 -0.177 0.000 0.966 497 R CB -0.370 29.845 30.300 -0.143 0.000 0.861 497 R HN 0.282 nan 8.270 nan 0.000 0.433 498 T N -1.600 112.880 114.554 -0.123 0.000 3.107 498 T HA 0.136 4.487 4.350 0.002 0.000 0.249 498 T C 0.662 175.331 174.700 -0.052 0.000 1.096 498 T CA 0.278 62.337 62.100 -0.068 0.000 1.012 498 T CB 0.402 69.248 68.868 -0.037 0.000 0.977 498 T HN -0.045 nan 8.240 nan 0.000 0.527 499 E N 0.081 120.238 120.200 -0.072 0.000 3.918 499 E HA 0.500 4.852 4.350 0.002 0.000 0.183 499 E C 1.193 177.807 176.600 0.023 0.000 1.021 499 E CA 0.080 56.469 56.400 -0.019 0.000 1.431 499 E CB 0.515 30.201 29.700 -0.024 0.000 1.140 499 E HN 0.402 nan 8.360 nan 0.000 0.435 500 A N 0.801 123.620 122.820 -0.002 0.000 1.903 500 A HA -0.264 4.057 4.320 0.002 0.000 0.219 500 A C 1.677 179.323 177.584 0.103 0.000 1.191 500 A CA 2.095 54.153 52.037 0.035 0.000 0.638 500 A CB -0.145 18.852 19.000 -0.005 0.000 0.823 500 A HN 0.108 nan 8.150 nan 0.000 0.451 501 D N -1.019 119.417 120.400 0.061 0.000 2.097 501 D HA -0.092 4.549 4.640 0.002 0.000 0.197 501 D C 2.234 178.565 176.300 0.052 0.000 0.984 501 D CA 1.204 55.234 54.000 0.050 0.000 0.826 501 D CB -0.344 40.473 40.800 0.029 0.000 0.973 501 D HN 0.467 nan 8.370 nan 0.000 0.460 502 R N -0.253 120.281 120.500 0.057 0.000 2.090 502 R HA -0.073 4.269 4.340 0.002 0.000 0.228 502 R C 2.301 178.624 176.300 0.039 0.000 1.110 502 R CA 0.592 56.715 56.100 0.037 0.000 0.973 502 R CB -0.250 30.076 30.300 0.043 0.000 0.869 502 R HN 0.354 nan 8.270 nan 0.000 0.440 503 W N 1.419 122.666 121.300 -0.089 0.000 2.338 503 W HA -0.216 4.445 4.660 0.002 0.000 0.304 503 W C 1.739 178.210 176.519 -0.080 0.000 1.212 503 W CA 1.902 59.182 57.345 -0.108 0.000 1.264 503 W CB -0.160 29.211 29.460 -0.147 0.000 1.142 503 W HN 0.121 nan 8.180 nan 0.000 0.512 504 A N 0.253 123.100 122.820 0.045 0.000 1.897 504 A HA -0.260 4.062 4.320 0.002 0.000 0.215 504 A C 1.824 179.343 177.584 -0.108 0.000 1.181 504 A CA 1.917 53.941 52.037 -0.020 0.000 0.620 504 A CB -1.089 17.952 19.000 0.069 0.000 0.821 504 A HN 0.392 nan 8.150 nan 0.000 0.443 505 Q N 0.296 120.046 119.800 -0.083 0.000 2.170 505 Q HA -0.021 4.320 4.340 0.002 0.000 0.203 505 Q C 1.914 177.799 176.000 -0.192 0.000 0.976 505 Q CA 2.088 57.830 55.803 -0.101 0.000 0.858 505 Q CB -0.658 28.045 28.738 -0.058 0.000 0.907 505 Q HN 0.532 nan 8.270 nan 0.000 0.433 506 A N 0.372 123.033 122.820 -0.266 0.000 1.898 506 A HA -0.160 4.162 4.320 0.002 0.000 0.216 506 A C 1.962 179.233 177.584 -0.521 0.000 1.181 506 A CA 1.515 53.331 52.037 -0.369 0.000 0.620 506 A CB -0.576 18.184 19.000 -0.401 0.000 0.819 506 A HN 0.368 nan 8.150 nan 0.000 0.442 507 E N 0.341 120.184 120.200 -0.595 0.000 2.070 507 E HA -0.198 4.153 4.350 0.002 0.000 0.197 507 E C 1.962 178.029 176.600 -0.888 0.000 1.004 507 E CA 1.397 57.379 56.400 -0.698 0.000 0.805 507 E CB -0.363 29.074 29.700 -0.438 0.000 0.744 507 E HN 0.595 nan 8.360 nan 0.000 0.451 508 E N 0.675 120.611 120.200 -0.441 0.000 2.077 508 E HA -0.178 4.173 4.350 0.002 0.000 0.193 508 E C 2.160 178.601 176.600 -0.266 0.000 0.989 508 E CA 0.786 57.048 56.400 -0.229 0.000 0.800 508 E CB -0.260 29.406 29.700 -0.057 0.000 0.746 508 E HN 0.381 nan 8.360 nan 0.000 0.452 509 Q N 0.580 120.210 119.800 -0.282 0.000 2.096 509 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 509 Q C 2.225 178.057 176.000 -0.279 0.000 0.982 509 Q CA 1.402 57.066 55.803 -0.230 0.000 0.850 509 Q CB -0.028 28.588 28.738 -0.205 0.000 0.901 509 Q HN 0.069 nan 8.270 nan 0.000 0.422 510 K N -0.270 119.856 120.400 -0.457 0.000 2.063 510 K HA -0.192 4.130 4.320 0.002 0.000 0.208 510 K C 1.805 178.222 176.600 -0.305 0.000 1.048 510 K CA 1.396 57.409 56.287 -0.457 0.000 0.928 510 K CB -0.031 32.077 32.500 -0.654 0.000 0.713 510 K HN 0.250 nan 8.250 nan 0.000 0.442 511 Y N 1.338 121.563 120.300 -0.124 0.000 2.163 511 Y HA -0.035 4.516 4.550 0.002 0.000 0.288 511 Y C 1.445 177.301 175.900 -0.073 0.000 1.136 511 Y CA 0.530 58.573 58.100 -0.096 0.000 1.147 511 Y CB -0.879 37.529 38.460 -0.086 0.000 0.987 511 Y HN 0.083 nan 8.280 nan 0.000 0.509 515 E N 1.355 121.588 120.200 0.054 0.000 2.058 515 E HA -0.208 4.144 4.350 0.002 0.000 0.194 515 E C 1.349 177.979 176.600 0.051 0.000 0.997 515 E CA 2.137 58.565 56.400 0.046 0.000 0.801 515 E CB 0.169 29.887 29.700 0.030 0.000 0.746 515 E HN 0.422 nan 8.360 nan 0.000 0.450 516 N N 0.109 118.833 118.700 0.040 0.000 2.354 516 N HA -0.074 4.668 4.740 0.002 0.000 0.179 516 N C 0.686 176.218 175.510 0.036 0.000 1.021 516 N CA 1.141 54.209 53.050 0.029 0.000 0.887 516 N CB 0.227 38.722 38.487 0.014 0.000 0.974 516 N HN 0.382 nan 8.380 nan 0.000 0.437 517 E N -1.763 118.471 120.200 0.056 0.000 2.639 517 E HA 0.042 4.394 4.350 0.002 0.000 0.225 517 E C 0.698 177.333 176.600 0.059 0.000 0.921 517 E CA -0.249 56.176 56.400 0.042 0.000 1.184 517 E CB 0.111 29.825 29.700 0.022 0.000 1.160 517 E HN 0.171 nan 8.360 nan 0.000 0.547 518 Y N 2.141 122.435 120.300 -0.008 0.000 2.114 518 Y HA -0.256 4.295 4.550 0.002 0.000 0.284 518 Y C 2.629 178.527 175.900 -0.004 0.000 1.143 518 Y CA 2.120 60.216 58.100 -0.006 0.000 1.135 518 Y CB -0.266 38.192 38.460 -0.002 0.000 0.980 518 Y HN 0.007 nan 8.280 nan 0.000 0.499 519 S N -0.344 115.352 115.700 -0.008 0.000 2.353 519 S HA -0.302 4.170 4.470 0.002 0.000 0.222 519 S C 1.938 176.466 174.600 -0.119 0.000 1.035 519 S CA 1.969 60.119 58.200 -0.083 0.000 1.025 519 S CB -0.405 62.821 63.200 0.043 0.000 0.902 519 S HN 0.701 nan 8.310 nan 0.000 0.440 520 Q N 0.241 120.001 119.800 -0.068 0.000 2.084 520 Q HA -0.005 4.337 4.340 0.002 0.000 0.202 520 Q C 2.501 178.445 176.000 -0.092 0.000 0.978 520 Q CA 1.541 57.306 55.803 -0.062 0.000 0.844 520 Q CB -0.135 28.582 28.738 -0.034 0.000 0.898 520 Q HN 0.497 nan 8.270 nan 0.000 0.426 521 R N -0.425 120.003 120.500 -0.119 0.000 2.081 521 R HA -0.109 4.233 4.340 0.002 0.000 0.235 521 R C 2.278 178.472 176.300 -0.177 0.000 1.131 521 R CA 1.305 57.329 56.100 -0.127 0.000 0.960 521 R CB -0.434 29.799 30.300 -0.112 0.000 0.856 521 R HN 0.098 nan 8.270 nan 0.000 0.436 522 V N 1.100 120.833 119.914 -0.303 0.000 2.233 522 V HA -0.302 3.819 4.120 0.002 0.000 0.247 522 V C 2.445 178.449 176.094 -0.151 0.000 1.050 522 V CA 2.141 64.274 62.300 -0.278 0.000 1.010 522 V CB -0.837 30.745 31.823 -0.401 0.000 0.637 522 V HN 0.453 nan 8.190 nan 0.000 0.444 523 A N -0.256 122.490 122.820 -0.124 0.000 1.940 523 A HA -0.270 4.051 4.320 0.002 0.000 0.219 523 A C 1.966 179.515 177.584 -0.058 0.000 1.176 523 A CA 2.068 54.061 52.037 -0.073 0.000 0.631 523 A CB -0.679 18.288 19.000 -0.054 0.000 0.814 523 A HN 0.579 nan 8.150 nan 0.000 0.446 524 D N -0.382 119.982 120.400 -0.060 0.000 2.104 524 D HA -0.151 4.490 4.640 0.002 0.000 0.194 524 D C 2.158 178.434 176.300 -0.040 0.000 0.994 524 D CA 1.303 55.276 54.000 -0.044 0.000 0.830 524 D CB -0.375 40.401 40.800 -0.041 0.000 0.959 524 D HN 0.460 nan 8.370 nan 0.000 0.452 525 R N -0.001 120.469 120.500 -0.050 0.000 2.091 525 R HA -0.049 4.293 4.340 0.002 0.000 0.238 525 R C 2.525 178.806 176.300 -0.032 0.000 1.136 525 R CA 0.720 56.796 56.100 -0.039 0.000 0.959 525 R CB -0.293 29.979 30.300 -0.046 0.000 0.856 525 R HN 0.231 nan 8.270 nan 0.000 0.437 526 L N 0.406 121.607 121.223 -0.037 0.000 2.156 526 L HA -0.108 4.234 4.340 0.002 0.000 0.208 526 L C 2.508 179.366 176.870 -0.020 0.000 1.095 526 L CA 1.089 55.913 54.840 -0.027 0.000 0.770 526 L CB -0.290 41.752 42.059 -0.028 0.000 0.914 526 L HN 0.125 nan 8.230 nan 0.000 0.439 527 K N 0.921 121.308 120.400 -0.022 0.000 2.057 527 K HA -0.121 4.200 4.320 0.002 0.000 0.206 527 K C 2.169 178.761 176.600 -0.014 0.000 1.050 527 K CA 1.290 57.567 56.287 -0.017 0.000 0.935 527 K CB -0.159 32.331 32.500 -0.018 0.000 0.715 527 K HN 0.162 nan 8.250 nan 0.000 0.439 528 A N 0.739 123.550 122.820 -0.015 0.000 1.948 528 A HA -0.185 4.136 4.320 0.002 0.000 0.220 528 A C 2.111 179.689 177.584 -0.009 0.000 1.177 528 A CA 2.304 54.334 52.037 -0.011 0.000 0.636 528 A CB -0.727 18.265 19.000 -0.012 0.000 0.815 528 A HN 0.588 nan 8.150 nan 0.000 0.449 529 S N -2.856 112.838 115.700 -0.009 0.000 2.524 529 S HA 0.413 4.884 4.470 0.002 0.000 0.215 529 S C 1.358 175.955 174.600 -0.005 0.000 0.986 529 S CA 1.057 59.253 58.200 -0.006 0.000 0.911 529 S CB 0.009 63.206 63.200 -0.006 0.000 0.805 529 S HN 1.962 nan 8.310 nan 0.000 0.501 530 G N 1.430 110.226 108.800 -0.007 0.000 2.153 530 G HA2 -0.232 3.730 3.960 0.002 0.000 0.252 530 G HA3 -0.232 3.730 3.960 0.002 0.000 0.252 530 G C 0.380 175.277 174.900 -0.005 0.000 0.994 530 G CA 0.590 45.686 45.100 -0.006 0.000 0.698 530 G HN 0.569 nan 8.290 nan 0.000 0.521 531 L N 0.516 121.735 121.223 -0.006 0.000 2.640 531 L HA 0.166 4.507 4.340 0.002 0.000 0.230 531 L C 2.505 179.372 176.870 -0.005 0.000 1.123 531 L CA 0.610 55.447 54.840 -0.004 0.000 0.900 531 L CB 0.068 42.125 42.059 -0.004 0.000 1.146 531 L HN 0.204 nan 8.230 nan 0.000 0.484 532 S N 1.101 116.797 115.700 -0.008 0.000 2.409 532 S HA -0.282 4.190 4.470 0.002 0.000 0.237 532 S C 2.200 176.797 174.600 -0.004 0.000 1.060 532 S CA 1.788 59.984 58.200 -0.008 0.000 1.052 532 S CB -0.665 62.530 63.200 -0.009 0.000 0.871 532 S HN 0.680 nan 8.310 nan 0.000 0.465 533 G N 1.051 109.850 108.800 -0.002 0.000 2.505 533 G HA2 -0.223 3.739 3.960 0.002 0.000 0.220 533 G HA3 -0.223 3.739 3.960 0.002 0.000 0.220 533 G C 0.362 175.263 174.900 0.002 0.000 1.145 533 G CA 0.966 46.066 45.100 0.000 0.000 0.761 533 G HN 0.515 nan 8.290 nan 0.000 0.571 534 D N -0.680 119.721 120.400 0.002 0.000 2.280 534 D HA 0.585 5.227 4.640 0.002 0.000 0.243 534 D C 1.243 177.546 176.300 0.006 0.000 1.129 534 D CA 0.328 54.330 54.000 0.004 0.000 0.848 534 D CB 1.434 42.236 40.800 0.004 0.000 1.107 534 D HN 0.053 nan 8.370 nan 0.000 0.471 535 A N 3.584 126.409 122.820 0.008 0.000 1.969 535 A HA -0.144 4.178 4.320 0.002 0.000 0.218 535 A C 1.649 179.242 177.584 0.014 0.000 1.169 535 A CA 1.139 53.183 52.037 0.012 0.000 0.635 535 A CB -0.138 18.870 19.000 0.013 0.000 0.810 535 A HN 0.629 nan 8.150 nan 0.000 0.445 536 D N 0.158 120.565 120.400 0.013 0.000 2.149 536 D HA 0.016 4.657 4.640 0.002 0.000 0.201 536 D C 2.210 178.518 176.300 0.014 0.000 0.972 536 D CA 1.292 55.301 54.000 0.015 0.000 0.835 536 D CB -0.367 40.442 40.800 0.014 0.000 0.966 536 D HN 0.419 nan 8.370 nan 0.000 0.476 537 A N 1.071 123.896 122.820 0.009 0.000 1.902 537 A HA -0.217 4.105 4.320 0.002 0.000 0.217 537 A C 2.144 179.730 177.584 0.003 0.000 1.181 537 A CA 1.820 53.861 52.037 0.005 0.000 0.623 537 A CB -0.516 18.485 19.000 0.002 0.000 0.818 537 A HN 0.232 nan 8.150 nan 0.000 0.443 538 E N -0.343 119.860 120.200 0.004 0.000 2.028 538 E HA -0.213 4.138 4.350 0.002 0.000 0.191 538 E C 2.250 178.860 176.600 0.016 0.000 0.988 538 E CA 1.258 57.660 56.400 0.002 0.000 0.799 538 E CB -0.185 29.518 29.700 0.006 0.000 0.755 538 E HN 0.551 nan 8.360 nan 0.000 0.447 539 R N 0.368 120.884 120.500 0.027 0.000 2.096 539 R HA -0.242 4.099 4.340 0.002 0.000 0.240 539 R C 2.224 178.549 176.300 0.041 0.000 1.139 539 R CA 1.998 58.123 56.100 0.041 0.000 0.952 539 R CB -0.212 30.110 30.300 0.036 0.000 0.854 539 R HN 0.091 nan 8.270 nan 0.000 0.436 540 E N 0.175 120.392 120.200 0.028 0.000 2.106 540 E HA -0.068 4.283 4.350 0.002 0.000 0.192 540 E C 1.635 178.249 176.600 0.024 0.000 0.984 540 E CA 1.523 57.940 56.400 0.027 0.000 0.806 540 E CB -0.191 29.522 29.700 0.021 0.000 0.750 540 E HN 0.460 nan 8.360 nan 0.000 0.458 541 A N 0.149 122.974 122.820 0.008 0.000 1.898 541 A HA -0.004 4.317 4.320 0.002 0.000 0.216 541 A C 2.448 180.019 177.584 -0.021 0.000 1.181 541 A CA 1.672 53.700 52.037 -0.015 0.000 0.620 541 A CB -1.267 17.710 19.000 -0.039 0.000 0.819 541 A HN 0.391 nan 8.150 nan 0.000 0.442 542 G N -0.166 108.639 108.800 0.008 0.000 2.491 542 G HA2 -0.095 3.866 3.960 0.002 0.000 0.218 542 G HA3 -0.095 3.866 3.960 0.002 0.000 0.218 542 G C 1.795 176.796 174.900 0.168 0.000 1.180 542 G CA 1.765 46.933 45.100 0.113 0.000 0.774 542 G HN 0.844 nan 8.290 nan 0.000 0.562 543 A N 0.290 123.175 122.820 0.109 0.000 1.908 543 A HA -0.144 4.177 4.320 0.002 0.000 0.218 543 A C 2.359 179.990 177.584 0.079 0.000 1.181 543 A CA 2.142 54.234 52.037 0.092 0.000 0.627 543 A CB -0.517 18.523 19.000 0.066 0.000 0.818 543 A HN 0.488 nan 8.150 nan 0.000 0.445 544 Q N -0.426 119.407 119.800 0.054 0.000 2.050 544 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 544 Q C 1.002 177.029 176.000 0.045 0.000 0.980 544 Q CA 1.044 56.872 55.803 0.041 0.000 0.840 544 Q CB -0.458 28.292 28.738 0.021 0.000 0.898 544 Q HN 0.489 nan 8.270 nan 0.000 0.424 548 E N 1.425 121.649 120.200 0.042 0.000 2.077 548 E HA -0.141 4.211 4.350 0.002 0.000 0.193 548 E C 1.712 178.315 176.600 0.003 0.000 0.989 548 E CA 2.336 58.752 56.400 0.027 0.000 0.800 548 E CB -0.110 29.603 29.700 0.021 0.000 0.746 548 E HN 0.250 nan 8.360 nan 0.000 0.452 549 T N -1.118 113.437 114.554 0.002 0.000 2.821 549 T HA -0.120 4.231 4.350 0.002 0.000 0.267 549 T C 1.608 176.230 174.700 -0.131 0.000 1.046 549 T CA 1.574 63.647 62.100 -0.044 0.000 1.139 549 T CB -0.280 68.574 68.868 -0.023 0.000 0.871 549 T HN 0.247 nan 8.240 nan 0.000 0.454 550 E N 0.260 120.384 120.200 -0.126 0.000 2.110 550 E HA -0.189 4.163 4.350 0.002 0.000 0.193 550 E C 2.324 178.829 176.600 -0.159 0.000 0.988 550 E CA 1.381 57.628 56.400 -0.256 0.000 0.804 550 E CB -0.168 29.498 29.700 -0.057 0.000 0.745 550 E HN 0.547 nan 8.360 nan 0.000 0.458 551 Q N 1.178 120.978 119.800 -0.001 0.000 1.993 551 Q HA -0.230 4.112 4.340 0.002 0.000 0.202 551 Q C 2.021 178.037 176.000 0.027 0.000 0.984 551 Q CA 1.896 57.739 55.803 0.068 0.000 0.837 551 Q CB -0.111 28.668 28.738 0.067 0.000 0.902 551 Q HN 0.258 nan 8.270 nan 0.000 0.423 552 Q N -0.525 119.262 119.800 -0.021 0.000 2.077 552 Q HA -0.179 4.162 4.340 0.002 0.000 0.206 552 Q C 2.001 177.961 176.000 -0.067 0.000 0.989 552 Q CA 1.538 57.322 55.803 -0.031 0.000 0.853 552 Q CB -0.228 28.487 28.738 -0.040 0.000 0.907 552 Q HN 0.435 nan 8.270 nan 0.000 0.418 553 I N -0.288 120.172 120.570 -0.182 0.000 2.179 553 I HA -0.248 3.923 4.170 0.002 0.000 0.242 553 I C 2.135 178.138 176.117 -0.189 0.000 1.088 553 I CA 1.533 62.669 61.300 -0.273 0.000 1.357 553 I CB -1.250 36.438 38.000 -0.519 0.000 1.051 553 I HN 0.209 nan 8.210 nan 0.000 0.409 554 Y N 0.928 121.187 120.300 -0.070 0.000 2.242 554 Y HA -0.189 4.362 4.550 0.002 0.000 0.291 554 Y C 2.768 178.713 175.900 0.075 0.000 1.137 554 Y CA 1.025 59.115 58.100 -0.015 0.000 1.181 554 Y CB -0.891 37.605 38.460 0.059 0.000 0.989 554 Y HN 0.116 nan 8.280 nan 0.000 0.527 555 R N 0.842 121.468 120.500 0.210 0.000 2.105 555 R HA -0.176 4.166 4.340 0.002 0.000 0.239 555 R C 2.180 178.556 176.300 0.128 0.000 1.135 555 R CA 1.816 58.009 56.100 0.154 0.000 0.967 555 R CB -0.689 29.666 30.300 0.093 0.000 0.861 555 R HN 0.464 nan 8.270 nan 0.000 0.442 556 Q N -0.265 119.582 119.800 0.077 0.000 2.046 556 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 556 Q C 2.116 178.166 176.000 0.085 0.000 0.975 556 Q CA 1.593 57.426 55.803 0.052 0.000 0.836 556 Q CB -0.214 28.522 28.738 -0.002 0.000 0.896 556 Q HN 0.455 nan 8.270 nan 0.000 0.428 557 L N 0.381 121.661 121.223 0.095 0.000 2.043 557 L HA -0.229 4.112 4.340 0.002 0.000 0.212 557 L C 2.124 179.130 176.870 0.228 0.000 1.075 557 L CA 1.764 56.677 54.840 0.121 0.000 0.752 557 L CB -0.412 41.720 42.059 0.121 0.000 0.891 557 L HN 0.354 nan 8.230 nan 0.000 0.432 558 T N -0.856 113.895 114.554 0.328 0.000 2.812 558 T HA -0.147 4.204 4.350 0.002 0.000 0.264 558 T C 1.359 176.244 174.700 0.308 0.000 1.042 558 T CA 1.288 63.675 62.100 0.479 0.000 1.140 558 T CB -0.226 68.958 68.868 0.527 0.000 0.870 558 T HN 0.379 nan 8.240 nan 0.000 0.445 559 D N 1.255 121.772 120.400 0.195 0.000 2.104 559 D HA -0.084 4.557 4.640 0.002 0.000 0.194 559 D C 2.176 178.555 176.300 0.132 0.000 0.994 559 D CA 1.142 55.220 54.000 0.130 0.000 0.830 559 D CB -0.228 40.624 40.800 0.086 0.000 0.959 559 D HN 0.481 nan 8.370 nan 0.000 0.452 560 E N -0.109 120.171 120.200 0.133 0.000 2.072 560 E HA -0.084 4.267 4.350 0.002 0.000 0.190 560 E C 2.270 178.949 176.600 0.132 0.000 0.982 560 E CA 0.439 56.903 56.400 0.106 0.000 0.803 560 E CB 0.213 29.961 29.700 0.079 0.000 0.755 560 E HN 0.032 nan 8.360 nan 0.000 0.453 561 V N 0.976 121.005 119.914 0.191 0.000 2.307 561 V HA -0.214 3.907 4.120 0.002 0.000 0.245 561 V C 2.080 178.321 176.094 0.246 0.000 1.045 561 V CA 1.061 63.498 62.300 0.228 0.000 1.024 561 V CB -0.317 31.695 31.823 0.316 0.000 0.651 561 V HN 0.263 nan 8.190 nan 0.000 0.449 562 L N 0.588 121.972 121.223 0.268 0.000 2.187 562 L HA -0.092 4.249 4.340 0.002 0.000 0.213 562 L C 2.480 179.417 176.870 0.112 0.000 1.100 562 L CA 2.061 57.006 54.840 0.174 0.000 0.765 562 L CB -1.585 40.541 42.059 0.111 0.000 0.904 562 L HN 0.352 nan 8.230 nan 0.000 0.437 563 A N -1.338 121.546 122.820 0.106 0.000 2.119 563 A HA -0.035 4.287 4.320 0.002 0.000 0.216 563 A C 2.201 179.827 177.584 0.071 0.000 1.152 563 A CA 0.584 52.665 52.037 0.073 0.000 0.708 563 A CB -0.462 18.575 19.000 0.062 0.000 0.805 563 A HN 0.394 nan 8.150 nan 0.000 0.460 564 L N -0.374 120.902 121.223 0.088 0.000 2.465 564 L HA -0.052 4.289 4.340 0.002 0.000 0.224 564 L C 1.381 178.295 176.870 0.074 0.000 1.145 564 L CA 0.305 55.192 54.840 0.078 0.000 0.834 564 L CB -0.345 41.768 42.059 0.089 0.000 0.944 564 L HN 0.352 nan 8.230 nan 0.000 0.451 565 R N 0.000 120.547 120.500 0.079 0.000 2.786 565 R HA 0.000 4.341 4.340 0.002 0.000 0.208 565 R CA 0.000 56.139 56.100 0.066 0.000 0.921 565 R CB 0.000 30.342 30.300 0.070 0.000 0.687 565 R HN 0.000 nan 8.270 nan 0.000 0.535